Search results for: natural compound

Authors: M. Vijaya Bhaskar Reddy

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The air-dried and powdered methanol solvent extraction of the rhizomes of Alpinia galangal is subjected to bio-assay guided fractionation and isolation yielded a known compound namely, 1'-S-1'-Acetoxychavicol acetate (1). The isolated known compound has been identified based on the physical, spectral data (IR, ¹H, ¹³C, NMR and mass spectroscopy) and comparison with an authentic sample. Finally isolated 1'-S-1'-Acetoxychavicol acetate (1) was confirmed by synthesis. The crude methanol extract and identified known compound (1) were tested for antidandruff property against Malassezia furfur showed with MIC 1000 µg/mL and 7.81 µg/mL, respectively.

Keywords: Alpinia galanga, isolation, 1'-S-1'-Acetoxychavicol acetate, antidandruff activity, Malassezia furfur

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Authors: Muath Awadalla, Maen Awadallah

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Banking sector covers different activities including lending money to customers. However, it is commonly known that customers pay money they have borrowed including an added amount called interest. Compound interest rate is an approach used in determining the interest to be paid. The instant compounded amount to be paid by a debtor is obtained through a differential equation whose main parameters are the rate and the time. The rate used by banks in a country is often defined by the government of the said country. In Switzerland, for instance, a negative rate was once applied. In this work, a new approach of modeling the compound interest is proposed using Hadamard fractional derivative. As a result, it appears that depending on the fraction value used in derivative the amount to be paid by a debtor might either be higher or lesser than the amount determined using the classical approach.

Keywords: compound interest, fractional differential equation, hadamard fractional derivative, optimization

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Authors: Dinesh Kumar Maurya, Sapan Mohan Saini

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A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound.

Keywords: band structure, density of states, optical properties, LSDA+U approximation, YNi4Si- type DyNi4Si compound

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Authors: Elham Zarenezhad, Ali Zarenezhad, Mehdi Mardkhoshnood

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We described the synthesis and biological study of O-oxime ethers having a-amino acid residues as new analogs of IPS-339. In this synthesis, the reaction of fluorene O-oxime with epichlorohydrin or epibromohydrin afforded the corresponding O-oxime ether adducts. The N-alkylation of valine amino acid with O-oxime ether adducts led to the synthesis of new analogs of IPS-339. The cardiovascular properties of the compound have been studied. In this regard, six clinically healthy same sex mongrel dogs were examined. The dogs were randomly divided into 3 groups of two members. 1 groups received 2 mg kg-1 body weight of compound (2-(3-(9H-fluoren-9-ylideneaminooxy)-2- hydroxypropylamino)-3-methylbutanoic acid) intravenously, whereas group 2 and 3 received only DMSO–water (distil.) and propranolol (Inderal) (2 mg kg-1), respectively. The electrocardiograph (ECG) was recorded with lead II. The recording was run successively by 5 min time interval on each dog before, simultaneously, and after compound infusion. Data after administration were taken from normal sinus beats that were closely related to the arrhythmias whenever they occurred. In general, no detectable arrhythmia was observed in all ECG records regardless of increasing the heart rate that likely caused by stress origin from invasive procedure just after infusion. Compound diminished the heart rate during study especially at 20th minute compared to propranolol as a reference drug. Compound (2-(3-(9H-fluoren-9-ylideneaminooxy)-2- hydroxypropylamino)-3-methylbutanoic acid) was the most effective compound with remarkable ability in declining of the heart rate.

Keywords: electrocardiograph (ECG), cardiovascular, IPS-339, dogs

Procedia PDF Downloads 324

Authors: Xingxin Wu, Fenli Shao, Tao Tan, Yang Tan, Yang Sun, Qiang Xu

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Psoriasis is a chronic inflammatory skin disease that affects about 2% of the world's population. IL-23 signaling plays a key role in the pathogenesis of psoriasis. Control of IL-23 release by small molecule compounds during developing psoriasis has not been well established. Here, we show that compound 1, a small molecule nature product, protected mice from imiquimod-induced psoriasis with improved skin lesions, reduced skin thickness, and reduced IL-23 mRNA expression in the skin tissue. FACS results showed compound 1 reduced the number of dendritic cells in the skin. Interestingly, compound 1 was not able to ameliorate IL-23-induced psoriasis-like skin inflammation in mice. Further, compound 1 inhibited MyD88-dependent IL-23 mRNA expression induced by LPS, CpG and imiquimod in BMDC cells, but not MyD88-independent CD80 and CD86 expression induced by LPS. The methods included real-time PCR, western blot, H & E staining, FACS and ELISA et al. In conclusion, compound 1 regulates MyD88-dependent signaling to control IL-23 release in dendritic cells, which improves imiquimod-induced psoriasis.

Keywords: dendritic cells, IL-23, toll-like receptor signaling, psoriasis

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Authors: Rohit Tripathi, Sumit Tiwari, G. N. Tiwari

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In present study, an approach is adopted where photovoltaic thermal flat plate collector is integrated with compound parabolic concentrator. Analytical expression of temperature dependent electrical efficiency of N number of partially covered Photovoltaic Thermal (PVT) - Compound Parabolic Concentrator (CPC) water collector connected in series has been derived with the help of basic thermal energy balance equations. Analysis has been carried for winter weather condition at Delhi location, India. Energy and exergy performance of N - partially covered Photovoltaic Thermal (PVT) - Compound Parabolic Concentrator (CPC) Water collector system has been compared for two cases: (i) 25% area of water collector covered by PV module, (ii) 75% area of water collector covered by PV module. It is observed that case (i) has been best suited for thermal performance and case (ii) for electrical energy as well as overall exergy.

Keywords: compound parabolic concentrator, energy, photovoltaic thermal, temperature dependent electrical efficiency

Procedia PDF Downloads 381

Authors: Imran Ullah Imran

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Language contact is a familiar concept in the present global world. Across the globe, languages get mixed up at different levels. Borrowing, code-switching are some of the means through which languages interact. This study examines Pashto-English contact at word and syllable levels. By recording the speech of 30 Pashto native speakers, selected via 'social network' sampling, the study located a number of Pashto-English compound words, which is a unique contact of its kind. In data analysis, tokens were categorized on the basis of their pattern and morphological structure. The study shows that Pashto-English Bilingual Compound words (BCWs) are very prevalent in the Pashto language. The study also found that the BCWs in Pashto are completely productive and have their own meanings. It also shows that the dominant pattern of hybrid words in Pashto is the conjugation of an independent English root word followed by a Pashto inflectional morpheme, which contributes to the core semantic content of the construction. The BCWs construction shows that how both the languages are closer to each other. Pashto-English contact results into bilingual compound and hybrid words, which forms a considerable number of tokens in the present-day spoken Pashto. On the basis of these findings, the study assumes that the same phenomenon may increase with the passage of time that would, in turn, result in the formation of more bilingual compound or hybrid words.

Keywords: code-mixing, bilingual compound words, pashto-english contact, hybrid words, inflectional lexical morpheme

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Authors: Onmanee Prajuabjinda, Pakakrong Thondeeying, Jipisute Chunthorng-Orn, Bhanuz Dechayont, Arunporn Itharat

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A Thai medicinal preparation has been used for cancer treatment more than ten years ago in Khampramong Temple. Tectona grandis stem is one ingredient of this Thai medicinal remedy. The ethanolic extract of Tectona grandis stem showed the highest cytotoxic activities against human breast adenocarcinoma (MCF-7), but was less cytotoxic against large cell lung carcinoma (COR-L23) (IC50 = 3.92 and 7.78 µg/ml, respectively). It was isolated by bioassay-guided isolation method. Tectoquinone, a anthraquinone compound was isolated from this plant. This compound showed high specific cytotoxicity against human breast adenocarcinoma (MCF-7), but was less cytotoxic against large cell lung carcinoma (COR-L23)(IC50 =16.15 and 47.56 µg/ml or 72.67 and 214.00 µM, respectively). However, it showed less cytotoxic activity than the crude extract. In conclusion, tectoquinone as a main compound, is not the best cytotoxic compound from Tectona grandis, so there are more active cytotoxic compounds in this extract which should be isolated in the future. Moreover, tectoquinone displayed specific cytotoxicity against only human breast adenocarcinoma (MCF-7) which is a good criterion for cancer treatment.

Keywords: Tectona grandis, SRB assay, cytotoxicity, tectoquinone

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Authors: Aicha Bouhlala, Sabah Chettibi

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Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

Procedia PDF Downloads 224

Authors: Santanu Pakhira, Chandan Mazumdar, R. Ranganathan, Maxim Avdeev

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Magnetically frustrated systems are of great interest and one of the most adorable topics for the researcher of condensed matter physics, due to their various interesting properties, viz. ground state degeneracy, finite entropy at zero temperature, lowering of ordering temperature, etc. Ternary intermetallics with the composition RE₂TX₃ (RE = rare-earth element, T= d electron transition metal and X= p electron element) crystallize in hexagonal AlB₂ type crystal structure (space group P6/mmm). In a hexagonal crystal structure with the antiferromagnetic interaction between the moments, the center moment is geometrically frustrated. Magnetic frustration along with disorder arrangements of non-magnetic ions are the building blocks for metastable spin-glass ground state formation for most of the compounds of this stoichiometry. The newly synthesized compound Er₂NiSi₃ compound forms in single phase in AlB₂ type structure with space group P6/mmm. The compound orders antiferromagnetically below 5.4 K and spin freezing of the frustrated magnetic moments occurs below 3 K for the compound. The compound shows magnetic relaxation behavior and magnetic memory effect below its freezing temperature. Neutron diffraction patterns for temperatures below the spin freezing temperature have been analyzed using FULLPROF software package. Diffuse magnetic scattering at low temperatures yields spin glass state formation for the compound.

Keywords: antiferromagnetism, magnetic frustration, spin-glass, neutron diffraction

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Authors: Nawal Al Musayeib, Musarat Amina, Perwez Alam

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Plectranthus barbatus Andrews (Lamiaceae) is the most common species of genus Plectranthus. It is used for treating various ailments. In this study, two rare diterpenes 11,14-dihydroxy-8,11,13-abietatrien-7-one (1) and 12-hydroxyabieta-8(14),9(11),12-trien-7-one (2) were isolated for the first time from P. barbatus. Their chemical structures were verified utilizing various spectroscopic experiments. The effect of diterpenes against undifferentiated/anaplastic thyroid cancer cell line (FRO) was evaluated and they were quantitatively analysed using HPTLC method. The two diterpenes were found to be cytotoxic, however compound 1 showed significant cytotoxic effects where 95% reduction in the cell viability was observed in different time intervals. The quantity of compound 1 and compound 2 in PBCE were found to be 2.04 and15.97 μg/mg, respectively of dried weight of the extract.

Keywords: abietatrien, cancer, diterpenes, Plectranthus barbatus

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Authors: Amir T. Payandeh Najafabadi

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This article considers the problem of evaluating infinite-time (or finite-time) ruin probability under a given compound Poisson surplus process by approximating the claim size distribution by a finite mixture exponential, say Hyperexponential, distribution. It restates the infinite-time (or finite-time) ruin probability as a solvable ordinary differential equation (or a partial differential equation). Application of our findings has been given through a simulation study.

Keywords: ruin probability, compound poisson processes, mixture exponential (hyperexponential) distribution, heavy-tailed distributions

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

Procedia PDF Downloads 249

Authors: Gyaltsen Dakpa, K. J. Senthil Kumar, Nai-Wen Tsao, Sheng-Yang Wang

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Context: Coronavirus disease 2019 (COVID-19) is a severe respiratory illness caused by the SARS-CoV-2 virus. One of the hallmarks of COVID-19 is a change in metabolism, which can lead to increased severity and mortality. The mechanism of SARS-CoV-2-mediated perturbations of metabolic pathways has yet to be fully understood. Research Aim: This study aimed to investigate the metabolic alteration caused by SARS-CoV-2 spike protein in Phorbol 12-myristate 13-acetate (PMA)-induced human monocytes (THP-1) and to examine the regulatory effect of natural compounds like Antcins A on SARS-CoV-2 spike protein-induced metabolic alteration. Methodology: The study used a combination of proton nuclear magnetic resonance (1H-NMR) and MetaboAnalyst 5.0 software. THP-1 cells were treated with SARS-CoV-2 spike protein or control, and the metabolomic profiles of the cells were compared. Antcin A was also added to the cells to assess its regulatory effect on SARS-CoV-2 spike protein-induced metabolic alteration. Findings: The study results showed that treatment with SARS-CoV-2 spike protein significantly altered the metabolomic profiles of THP-1 cells. Eight metabolites, including glycerol-phosphocholine, glycine, canadine, sarcosine, phosphoenolpyruvic acid, glutamine, glutamate, and N, N-dimethylglycine, were significantly different between control and spike-protein treatment groups. Antcin A significantly reversed the changes in these metabolites. In addition, treatment with antacid A significantly inhibited SARS-CoV-2 spike protein-mediated up-regulation of TLR-4 and ACE2 receptors. Theoretical Importance The findings of this study suggest that SARS-CoV-2 spike protein can cause significant metabolic alterations in THP-1 cells. Antcin A, a natural compound, has the potential to reverse these metabolic alterations and may be a potential candidate for developing preventive or therapeutic agents for COVID-19. Data Collection: The data for this study was collected from THP-1 cells that were treated with SARS-CoV-2 spike protein or a control. The metabolomic profiles of the cells were then compared using 1H-NMR and MetaboAnalyst 5.0 software. Analysis Procedures: The metabolomic profiles of the THP-1 cells were analyzed using 1H-NMR and MetaboAnalyst 5.0 software. The software was used to identify and quantify the cells' metabolites and compare the control and spike-protein treatment groups. Questions Addressed: The question addressed by this study was whether SARS-CoV-2 spike protein could cause metabolic alterations in THP-1 cells and whether Antcin A can reverse these alterations. Conclusion: The findings of this study suggest that SARS-CoV-2 spike protein can cause significant metabolic alterations in THP-1 cells. Antcin A, a natural compound, has the potential to reverse these metabolic alterations and may be a potential candidate for developing preventive or therapeutic agents for COVID-19.

Keywords: SARS-CoV-2-spike, ¹H-NMR, metabolomics, antcin-A, taiwanofungus camphoratus

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Authors: Srie Rezeki Nur Endah, Richa Mardianingrum

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Cancer is one of the most feared diseases and is considered the leading cause of death worldwide. Generally, cancer drugs are synthetic drugs with relatively more expensive prices and have harmful side effects, so many people turn to traditional medicine, for example by utilizing herbal medicine. Erythrina poeppigiana is one of the plants that can be used as a medicinal plant containing 10,11-dihidroerisodin compounds that are useful anticancer etnofarmakologi. The purpose of this study was to identify the target of 10,11 dihydroerisodin receptor compound as in silico anticancer candidate. The pure isolate was tested physicochemically by MS (Mass Spectrometry), UV-Vis (Ultraviolet – Visible), IR (Infra Red), 13C-NMR (Carbon-13 Nuclear Magnetic Resonance), 1H-NMR (Hydrogen-1 Nuclear Magnetic Resonance), to obtain the structure of 10,11-dihydroerisodin alkaloid compound then identified to target receptors in silico. From the results of the study, it was found that 10,11-dihydroerisodin compound can work on the Serine / threonine-protein kinase Chk1 receptor that serves as an anti-cancer candidate.

Keywords: anti-cancer, Erythrina poeppigiana, target receptor, 10, 11- dihidroerisodin

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Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Kai-Cheng Hsu, Tzu-Ying Sung, Jinn-Moon Yang

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Colorectal cancer (CRC) is one of the main causes of cancer death in the world. Although several drugs have been developed to treat colorectal cancer, such as Regorafenib and 5-FU, their efficacy is often limited by the development of drug resistance. Therefore, development of new drugs with new scaffolds is necessary to treat CRC. Here, we used site-moiety maps to identify inhibitors against PIM1, LIMK1, SRC, and mTOR, which are often overexpressed in CRC. A site-moiety map represents physicochemical properties and moiety preferences of a binding site through anchors. An anchor contains three elements: (1) conserved interacting residues of a binding pocket; (2) moiety preference of the binding pocket; and (3) the type (e.g., hydrogen-bonding or van der Waals interactions) of interaction between the moieties and the binding pocket. Then, we performed a structure-based virtual screening of ~260,000 compounds and selected compound candidates with high site-moiety map scores for bioassays. Among these candidates, compound 1 and compound 2 inhibited the growth of CRC cells with IC50 values of <10 μM. The experimental result of enzyme-based assays indicated that compound 1 is a dual inhibitor against PIM1 (IC50 6 μM) and LIMK1(IC50 11 μM). Compound 2 was predicted as a SRC inhibitor and will be further validated. The compounds inhibited different protein targets compared to the current drugs. We believe that the compounds provide a starting point to design new drugs for CRC treatment.

Keywords: colorectal cancer, drug discovery, site-moiety map, virtual screening, PIM1, LIMK1

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Authors: Palwinder Singh, Baljit Kaur, Sukhmeet Kaur

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Amongst a library of rationally designed small peptides, (H)Gly-Gly-Phe-Leu(OMe) was identified, reducing prostaglandin production of COX-2 with IC50 60 nM vs. 6000 nM for COX-1. The 5 mg Kg-1 dose of this compound rescued albino mice by 80% from capsaicin-induced paw licking and recovered it by 60% from carrageenan-induced inflammation. The mode of action of the compound for targeting COX-2, iNOS, and VGSC was investigated by using substances P, L-arginine, and veratrine, respectively, as the biomarkers. The interactions of the potent compound with COX-2 were supported by the isothermal calorimetry experiments showing Ka 6.10±1.10x104 mol-1 and ΔG -100.3 k J mol-1 in comparison to Ka 0.41x103 ±0.09 mol-1 and ΔG -19.2±0.06 k J mol-1 for COX-1. This compound did not show toxicity up to 2000 mg Kg-1 dose. Furthermore, beyond the conventional mode of working with anti-inflammatory agents through enzyme inhibition, COX-2 was provided with a peptide-based alternate substrate. Proline-centered pentapeptide iso-conformational to arachidonic acid exhibited appreciable selectivity for COX-2 overcoming acetic acid and formalin-induced pain in rats to almost 80% and was treated as a substrate by the enzyme. Hence, we suggest small peptides as highly potent and promising candidates for their further development into an anti-inflammatory drug.

Keywords: small peptides, cyclooxygenase, inflammation, substrate

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Authors: Amalia Zuhra

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Indonesia is very rich with its natural resources. Natural resource management becomes a challenge for Indonesia. Improper management will make the natural resources run out and future generations will not be able to enjoy the natural wealth. A good rule of law and proper implementation determines the success of the management of a country's natural resources. This paper examines the need to redefine problems and challenges in the management of natural resources in Indonesia in the context of law. The purpose of this article is to overview the latest issues and challenges in natural resource management and to redefine legal provisions related to environmental management and human rights protection so that the management of natural resources in the present and future will be more sustainable. This paper finds that sustainable management of natural resources is absolutely essential. The aspect of environmental protection and human rights must be elaborated more deeply so that the management of natural resources can be done maximally without harming not only people but also the environment.

Keywords: international environmental law, human rights law, natural resource management, sustainable development

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Authors: Wheyming Song, Ssu-Ping Lin

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The primary advantage of package-on-package (PoP) packaging is that since it has less volume, it weighs less. But this is also related to its principal drawback, which is warpage. This research investigates how PoP package warpage patterns are affected by assembling process parameters, including substrate temperature, injection speed, injection temperature, and compound forces. We also investigate how warpage patterns are affected by the location of the silicon chip. The methodologies used in this research are design of experiment and warpage simulation via ANSYS. We propose a regression model to predict the warpage value as a function of substrate temperature, injection speed, injection temperature, and compound forces. Our results show that interaction effects exist between substrate temperature and compound forces and between injection speed and injection temperature. Therefore, determining the optimal values for substrate temperature, compound forces, injection speed, and injection temperature cannot be done individually. Also, our results show that the warpage patterns based on the location of silicon chips can be classified into 11 groups, with the largest warpage occurring at the left-most and right-most sides.

Keywords: package-on-package, warpage, design of experiment, simulation

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Gurleen Kour, Mowkshi Khullar, B. K. Chandan, Parvinder Pal Singh, Kushalava Reddy Yumpalla, Gurunadham Munagala, Ram A. Vishwakarma, Zabeer Ahmed

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New chemotherapeutic compounds against multidrug-resistant Mycobacterium tuberculosis (Mtb) are urgently needed to combat drug resistance in tuberculosis (TB). Apart from in-vitro potency against the target, physiochemical properties and pharmacokinetic properties play an imperative role in the process of drug discovery. We have identified novel nitroimidazole derivatives with potential activity against mycobacterium tuberculosis. One lead candidates, MCD-017, which showed potent activity against H37Rv strain (MIC=0.5µg/ml) and was further evaluated in the process of drug development. Methods: Basic physicochemical parameters like solubility and lipophilicity (LogP) were evaluated. Thermodynamic solubility was determined in PBS buffer (pH 7.4) using LC/MS-MS. The partition coefficient (Log P) of the compound was determined between octanol and phosphate buffered saline (PBS at pH 7.4) at 25°C by the microscale shake flask method. The compound followed Lipinski’s rule of five, which is predictive of good oral bioavailability and was further evaluated for metabolic stability. In-vitro metabolic stability was determined in rat liver microsomes. The hepatotoxicity of the compound was also determined in HepG2 cell line. In vivo pharmacokinetic profile of the compound after oral dosing was also obtained using balb/c mice. Results: The compound exhibited favorable solubility and lipophilicity. The physical and chemical properties of the compound were made use of as the first determination of drug-like properties. The compound obeyed Lipinski’s rule of five, with molecular weight < 500, number of hydrogen bond donors (HBD) < 5 and number of hydrogen bond acceptors(HBA) not more then 10. The log P of the compound was less than 5 and therefore the compound is predictive of exhibiting good absorption and permeation. Pooled rat liver microsomes were prepared from rat liver homogenate for measuring the metabolic stability. 99% of the compound was not metabolized and remained intact. The compound did not exhibit cytoxicity in hepG2 cells upto 40 µg/ml. The compound revealed good pharmacokinetic profile at a dose of 5mg/kg administered orally with a half life (t1/2) of 1.15 hours, Cmax of 642ng/ml, clearance of 4.84 ml/min/kg and a volume of distribution of 8.05 l/kg. Conclusion : The emergence of multi drug resistance (MDR) and extensively drug resistant (XDR) Tuberculosis emphasize the requirement of novel drugs active against tuberculosis. Thus, the need to evaluate physicochemical and pharmacokinetic properties in the early stages of drug discovery is required to reduce the attrition associated with poor drug exposure. In summary, it can be concluded that MCD-017 may be considered a good candidate for further preclinical and clinical evaluations.

Keywords: mycobacterium tuberculosis, pharmacokinetics, physicochemical properties, hepatotoxicity

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Authors: Shittu Akinpelu, Issac Popoola

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The compound NbRhGe has been predicted to be a semiconductor with excellent mechanical properties. It is an indirect band gap material. The potential of NbRhGe for non-volatile data storage via element addition is being studied using the Density Functional Theory (DFT). Preliminary results on the electronic and magnetic properties are suggestive for their application in spintronic.

Keywords: half-metals, Heusler compound, semiconductor, spintronic

Procedia PDF Downloads 137

Authors: Neelma Ashraf

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Actinomycetes, particularly genus Streptomyces is of great importance due to their role in the discovery of new natural products, particularly antimicrobial secondary metabolites in the medicinal science and biotechnology industry. Different Streptomyces strains were isolated from Helianthus annuus plants and tested for antibacterial and antifungal activities. The most promising five strains were chosen for further investigation, and growth conditions for antibiotic synthesis were optimised. The supernatants were extracted in different solvents, and the extracted products were analyzed using liquid chromatography-mass spectrometry (LC-MS) and biological testing. From one of the potent strains Streptomyces globusus sp. BR123, a compound lavendamycin was identified using these analytical techniques. In addition, this potent strain also produces a strong antifungal polyene compound with a quasimolecular ion of 2072. Streptomyces sp. BR123 was genome sequenced because of its promising antimicrobial potential in order to identify the gene cluster responsible for analyzed compound “lavendamycin”. The genome analysis yielded candidate genes responsible for the production of this potent compound. The genome sequence of 8.15 Mb of Streptomyces sp. isolate BR123 with a GC content of 72.63% and 8103 protein coding genes was attained. Many antimicrobial, antiparasitic, and anticancerous compounds were detected through multiple biosynthetic gene clusters predicted by in-Silico analysis. Though, the novelty of metabolites was determined through the insignificant resemblance with known biosynthetic gene clusters. The current study gives insight into the bioactive potential of Streptomyces sp. isolate BR123 with respect to the synthesis of bioactive secondary metabolites through genomic and spectrometric analysis. Moreover, the comparative genome study revealed the connection of isolate BR123 with other Streptomyces strains, which could expand the knowledge of this genus and the mechanism involved in the discovery of new antimicrobial metabolites.

Keywords: streptomyces, secondary metabolites, genome, biosynthetic gene clusters, high performance liquid chromatography, mass spectrometry

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Authors: H. A. Bentounes, A. Abbad, W. Benstaali

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Using first principles calculations based on the density functional theory and local spin density approximation, we investigate optical properties of GaFeMnN quaternary compound. Results show that optical properties confirm that GaFeMnN can be a good candidate in the design of thin film solar cells in the visible and ultraviolet parts of the spectrum, and a good sensor in the infrared

Keywords: GaN, optical absorption, semi-metallic, dielectric function

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Authors: Sirwan Kamal, Hsein Kew, Hamid Jahromi

Abstract:

This paper reports results of a study conducted to investigate strength, sorptivity, and permeability under pressure of concrete specimens, cured using a water-based curing compound. The specimens are treated with waterproofing admixtures or surface treatments to enhance performance while exposed to water. Four types of concrete specimens were prepared in the laboratory, Portland cement (CEM I), Portland-fly ash (CEM II/A-V), Blast-furnace cement (CEM III) and Portland-silica fume (CEM II/A-D). Concrete cubes were de-molded three hours after casting, and sprayed with a curing compound. Admixtures were added to the mix during batching, whereas surface treatments were applied on concrete after 28 days. Compressive strength test was carried out to assess the efficiency of curing compound to develop required strength. In addition, sorptivity and permeability tests were conducted to evaluate the performance of treated specimens with respect to water ingress. Results show that strength development in specimens cured with curing compound achieved up to 96% and 90% at 7 and 28 days respectively, compared to cubes cured in water. Moreover, specimens treated with waterproofing admixtures or surface treatments materials characterized by hydrophobic impregnation considerably reduced water penetration compared to untreated control cubes. On the other hand, cubes treated with admixtures or surface treatments materials characterized by crystalline effect were ineffective in reducing water penetration.

Keywords: admixtures, concrete, curing compound, surface treatments

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Authors: Sheraz Gul

Abstract:

The requirements for progressing a compound to clinical trials is well established and relies on the results from in-vitro and in-vivo animal tests to indicate that it is likely to be safe and efficacious when testing in humans. The typical data package required will include demonstrating compound safety, toxicity, bioavailability, pharmacodynamics (potential effects of the compound on body systems) and pharmacokinetics (how the compound is potentially absorbed, distributed, metabolised and eliminated after dosing in humans). If the desired criteria are met and the compound meets the clinical Candidate criteria and is deemed worthy of further development, a submission to regulatory bodies such as the US Food & Drug Administration for an exploratory Investigational New Drug Study can be made. The purpose of this study is to collect data to establish that the compound will not expose humans to unreasonable risks when used in limited, early-stage clinical studies in patients or normal volunteer subjects (Phase I). These studies are also designed to determine the metabolism and pharmacologic actions of the drug in humans, the side effects associated with increasing doses, and, if possible, to gain early evidence on their effectiveness. In order to reach the above goals, we have developed a pre-clinical high throughput Absorption, Distribution, Metabolism and Excretion–Toxicity (ADME–Toxicity) panel of assays to identify compounds that are likely to meet the Lead and Candidate compound acceptance criteria. This panel includes solubility studies in a range of biological fluids, cell viability studies in cancer and primary cell-lines, mitochondrial toxicity, off-target effects (across the kinase, protease, histone deacetylase, phosphodiesterase and GPCR protein families), CYP450 inhibition (5 different CYP450 enzymes), CYP450 induction, cardio-toxicity (hERG) and gene-toxicity. This panel of assays has been applied to multiple compound series developed in a number of projects delivering Lead and clinical Candidates and examples from these will be presented.

Keywords: absorption, distribution, metabolism and excretion–toxicity , drug discovery, food and drug administration , pharmacodynamics

Procedia PDF Downloads 153

Authors: Arunkumar Thirugnanasambantham, Velraj Ramalingam

Abstract:

An experimental attempt has been made to study the effect of system integration by two different concentrator assisted desalting systems. The compound parabolic concentrator (CPC) and compound conical concentrator (CCC) are used in this research work. Two solar desalination systems, the single slope solar still (SSSS) and pyramid solar still (PSS), have been integrated with a CCC and compound parabolic concentrator-concentric circular tubular solar still (CPC-CCTSS). To study the effect of system integration, a thick cloth prevents the entry of sunlight into the solar still top. Additionally, the concentrator assisted desalting systems are equipped with phase change material (PCM) for enhancement. In CCC-SSSS, PCM has been filled inside copper balls and placed on the SSSS basin. The PCM is loaded in the specially designed circular trough of the tubular solar still. Here, the used concentrators and distillers are not the same. Two methodologies are followed here to produce the fresh water even while the distillers are blocked from the sunlight. They are (1) thermosyphon effect in CCC-SSSS and (2) waste heat recovery from CPC-CCTSS. The results showed that the productivity of CCC-SSSS, CCC-SSSS with PCM and CCC-SSSS (PCM) top cover shaded were found as 2680 ml / m² / day, 3240 ml / m² / day, and 1646 ml / m² / day. Similarly, the productivity of the CPC-CCTSS-PSS, CPC-CCTSS (PCM)-PSS and CPC-CCTSS (PCM)-PSS top cover shaded were found as 7160 ml / m² / day, 7346 ml / m² / day, and ml / m² / day. The productivity of the CCC-SSSS and CPC-CCTSS-PSS is examined, and conclusions are drawn such as the solar radiation blocked distillers productivity did not drop to zero.

Keywords: compound conical concentrator, compound parabolic concentrator, desalination, system integration

Procedia PDF Downloads 237

Authors: Asep Sukohar, Ramadhan Triyandi, Muhammad Iqbal, Sahidin, Suharyani

Abstract:

Introduction: Resveratrol is a class of bioactive chemicals found in melinjo, which has a wide range of biological actions. The purpose of this study is to determine the linarin content of the melinjo fraksi by using preparative-high-performance liquid chromatography (prep-HPLC). Method: Extraction used the soxhletation method with 96% ethanol solvent. Fractionation used ethyl acetate and ethanol in a ratio of 1:1. Tracing of linarin compound used prep-HPLC with a mobile phase ratio of distilled water: methanol (55: 45, v/v). The presence of linarin was detected using a wavelength of 215 nm. Fourier Transform Infrared (FTIR) was used to identify the functional groups of compound. Result: The retention time required to elute the ethyl acetate fraction was 2.601 minutes. Compound separation identification using Fourier Transform Infrared Spectroscopy - Quest Attenuated Total Reflectance (FTIR - QATR) has a similarity value range with standards from 0 to 1000. The elution results of the ethyl acetate fraction have similar values with the standard compounds linarin (668), resveratrol (578), and catechin (455). Conclusion: Tracing for active compound in the ethyl acetate fraction of Gnetum Gnemon L. using prep-HPLC showed a strong suspicion of the presence of linarin compound.

Keywords: Gnetum gnemon L., linarin, prep-HPLC, fraction ethyl acetate

Procedia PDF Downloads 67

Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

Abstract:

Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

Procedia PDF Downloads 182