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Computational study of propene selectivity and yield in the dehydrogenation of propane via process simulation approach.
- Published in:
- Physical Sciences Reviews, 2024, v. 9, n. 2, p. 1049, doi. 10.1515/psr-2022-0242
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- Article
PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine.
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- Aceh International Journal of Science & Technology, 2016, v. 5, n. 1, p. 1, doi. 10.13170/aijst.5.1.3838
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- Article
DFT and PM3 Computational Studies of the Reaction Mechanism of the Oxidation of L-Tyrosine by Iodine in the Gas Phase.
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- Aceh International Journal of Science & Technology, 2014, v. 3, n. 2, p. 106, doi. 10.13170/AIJST.0302.06
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- Article
Examining the Asymmetric Effects of Renewable Energy Use, Financial Development, and Trade Openness on Economic Growth in D-8 Islamic Countries.
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- International Journal of Energy Economics & Policy (IJEEP), 2024, v. 14, n. 4, p. 125, doi. 10.32479/ijeep.16077
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- Article
Development and Validation of Predictive Quantitative Structure–Activity Relationship Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls.
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- Environmental Toxicology & Chemistry, 2023, v. 42, n. 4, p. 823, doi. 10.1002/etc.5566
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- Article
Molecular Docking of Pyrazole Inhibitors Against Integrase Receptor: A Computational Quantum Approach.
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- International Journal of New Chemistry, 2022, v. 9, n. 3, p. 399, doi. 10.22034/ijnc.2022.3.7
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- Article
QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds.
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- Bulletin of the National Research Centre, 2021, v. 45, n. 1, p. 1, doi. 10.1186/s42269-021-00541-x
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- Article
Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors.
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- Bulletin of the National Research Centre, 2021, v. 45, n. 1, p. N.PAG, doi. 10.1186/s42269-020-00467-w
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- Article
Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors.
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- Bulletin of the National Research Centre, 2021, v. 45, n. 1, p. 1, doi. 10.1186/s42269-020-00467-w
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- Article
Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties.
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- Bulletin of the National Research Centre, 2020, v. 44, n. 1, p. N.PAG, doi. 10.1186/s42269-020-00432-7
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- Article
Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties.
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- Bulletin of the National Research Centre, 2020, v. 44, n. 1, p. N.PAG, doi. 10.1186/s42269-020-00432-7
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- Article
Molecular design of curcumin analogues with potent antioxidant properties and thermodynamic evaluation of their mechanism of free radical scavenge.
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- Bulletin of the National Research Centre, 2020, v. 44, n. 1, p. N.PAG, doi. 10.1186/s42269-020-00391-z
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- Article
In silico studies of 2,5-disubstituted furans as active antimalarial drug candidates.
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- Bulletin of the National Research Centre, 2020, v. 44, n. 1, p. 1, doi. 10.1186/s42269-020-00333-9
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- Article
Computational pharmacokinetic analysis on some newly designed 2-anilinopyrimidine derivative compounds as anti-triple-negative breast cancer drug compounds.
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- Bulletin of the National Research Centre, 2020, v. 44, n. 1, p. 1, doi. 10.1186/s42269-020-00321-z
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- Article
QSAR, molecular docking, and design of novel 4-(N,N-diarylmethyl amines) Furan-2(5H)-one derivatives as insecticides against Aphis craccivora.
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- Bulletin of the National Research Centre, 2020, v. 44, n. 1, p. 1, doi. 10.1186/s42269-020-00297-w
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- Article
Chemical Fractionation of Trace Metals in Sewage Water-Irrigated Soils.
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- International Journal of Environmental Research, 2011, v. 5, n. 3, p. 733
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- Article
Content of Heavy Metals in Lumbricus Terrestris and Associated Soils in Dump Sites.
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- International Journal of Environmental Research, 2009, v. 3, n. 3, p. 353
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Quantitative Determination of Heavy Metal Concentrations in Onion Leaves.
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- International Journal of Environmental Research, 2009, v. 3, n. 2, p. 271
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- Article
Comparative Study of Tomatoes and Onions form Irrigated Farmlnads on the Bank of River Challawa, Kano, Nigeria.
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- International Journal of Environmental Research, 2008, v. 2, n. 1, p. 65
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- Article
Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04717-0
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- Article
Adsorption of Cu (II) and Ni (II) Ions from Solution onto Calcium Alginate Beads.
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- Journal of Applied Sciences & Environmental Management, 2020, v. 24, n. 2, p. 329, doi. 10.4314/jasem.v24i2.20
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- Article
Biosorption of Zn (II) ions from Aqueous Solution by Immobilized Aspergillus fumigatus.
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- Journal of Applied Sciences & Environmental Management, 2019, v. 23, n. 11, p. 1991, doi. 10.4314/jasem.v23i11.13
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- Article
A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach.
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- Advances in Preventive Medicine, 2019, p. 1, doi. 10.1155/2019/5173786
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QSAR Modeling and Molecular Docking Analysis of Some Active Compounds against Mycobacterium tuberculosis Receptor (Mtb CYP121).
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- Journal of Pathogens, 2018, p. 1, doi. 10.1155/2018/1018694
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Molecular docking study and structure‐based design of novel camptothecin analogues used as topoisomerase I inhibitor.
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- Journal of the Chinese Chemical Society, 2018, v. 65, n. 10, p. 1160, doi. 10.1002/jccs.201700314
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The role of molecular modelling strategies in validating the effects of chrysin on sodium arsenite-induced chromosomal and DNA damage.
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- Human & Experimental Toxicology, 2018, v. 37, n. 10, p. 1037, doi. 10.1177/0960327117751233
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- Article
Computational Adsorption and Dft Studies On the Corrosion Inhibition Potentials of Some Phenyl-Urea Derivatives.
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- Algerian Journal of Environmental Science & Technology, 2017, v. 3, n. 3B, p. 41
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- Article
New insights into the interaction between mammalian butyrylcholinesterase and amitriptyline: a combined experimental and computational approach.
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- Turkish Journal of Biochemistry / Turk Biyokimya Dergisi, 2019, v. 44, n. 1, p. 55, doi. 10.1515/tjb-2018-0063
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QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as potent antipsychotic drugs.
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- Journal of the Iranian Chemical Society, 2020, v. 17, n. 8, p. 1953, doi. 10.1007/s13738-020-01902-5
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- Article
Recurring Outbreaks of Lassa Fever in Nigeria: Understanding the Root Causes and Strategies for the Future.
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- Sudan Journal of Medical Sciences, 2023, v. 18, n. 2, p. 257, doi. 10.18502/sjms.v18i2.13608
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IN SILICO DESIGN, ANTI-PROLIFERATIVE ACTIVITY MODELING, MOLECULAR DOCKING AND PHARMACOKINETIC PROPERTIES PREDICTION OF SOME NON-SMALL CELL LUNG CANCER (NSCLC) THERAPEUTIC AGENTS.
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- Bayero Journal of Pure & Applied Sciences, 2022, p. 72, doi. 10.4314/bajopas.v13i1.13S
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF SOME SERIES OF IMIDAZOLE DERIVATIVES AS ANTI-HEPATITIS C DRUG.
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- Bayero Journal of Pure & Applied Sciences, 2018, v. 11, n. 2, p. 57, doi. 10.4314/baiopas.v11i2.8
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INSIGHT FROM THE STUDY OF ACIDITY AND REACTIVITY OF Cr<sub>2</sub>O<sub>3</sub> CATALYST IN PROPANE DEHYDROGENATION: A COMPUTATIONAL APPROACH.
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- Bayero Journal of Pure & Applied Sciences, 2018, v. 11, p. 178, doi. 10.4314/bajopas.v11i1.29S
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- Article
THEORETICAL INVESTIGATION AND DESIGN OF BIOACTIVE QUINOLINE DERIVATIVES AS INHIBITORS OF DNA GYRASE OF SALMONELLA TYPHI.
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- Malaysian Journal of Phamaceutical Sciences, 2024, v. 22, n. 1, p. 1, doi. 10.21315/mjps2024.22.1.1
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- Article
MOLECULAR DOCKING, DRUG-LIKENESS AND SWISSADME EVALUATIONS OF THE INTERACTIONS OF 2'-SUBSTITUTED TRICLOSAN DERIVATIVES WITH Plasmodium falciparum ENOYL-ACYL CARRIER PROTEIN REDUCTASE.
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- Malaysian Journal of Phamaceutical Sciences, 2022, v. 20, n. 2, p. 51, doi. 10.21315/mjps2022.20.2.5
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- Article
Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations, drug-likeness, and ADMET studies.
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- PLoS Neglected Tropical Diseases, 2024, v. 18, n. 9, p. 1, doi. 10.1371/journal.pntd.0012453
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Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions.
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- PLoS ONE, 2024, v. 19, n. 6, p. 1, doi. 10.1371/journal.pone.0302390
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- Article
Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling.
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- Journal of the Egyptian National Cancer Institute, 2023, v. 35, n. 1, p. 1, doi. 10.1186/s43046-023-00182-3
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- Article
Retraction Note: Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium.
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- Journal of Antibiotics, 2024, v. 77, n. 2, p. 128, doi. 10.1038/s41429-023-00684-1
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- Article
Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium.
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- Journal of Antibiotics, 2023, v. 76, n. 4, p. 211, doi. 10.1038/s41429-023-00598-y
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- Article
Quantum and Statistical Study for Evaluating the Cytotoxicity Ability of Some Pyrazole Derivatives as Potent Anti Hiv-1 Agents Inhibitors.
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- International Journal of New Chemistry, 2021, v. 8, n. 2, p. 131, doi. 10.22034/ijnc.2020.134741.1126
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- Article
Theoretical study on endocrine disrupting effects of polychlorinated dibenzo‐p‐dioxins using molecular docking simulation.
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- Journal of Applied Toxicology, 2021, v. 41, n. 2, p. 233, doi. 10.1002/jat.4039
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- Article
QSAR application of natural therapeutics inhibitors against Alzheimer's disease through in-silico virtual-screening, docking-simulation, molecular dynamics, and pharmacokinetic prediction analysis.
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- Intelligent Pharmacy, 2024, v. 2, n. 4, p. 505, doi. 10.1016/j.ipha.2023.12.004
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- Article
In-silico design of novel 2-((4-chloro-6-methoxy-1H-indol-3-yl) thio)-N-(2-ethoxyphenyl)acetamide derivatives as potential inhibitors of influenza neuraminidase protein receptor.
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- Intelligent Pharmacy, 2024, v. 2, n. 4, p. 495, doi. 10.1016/j.ipha.2023.12.002
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- Article
Evaluation of novel Anti-SARS-CoV-2 compounds by targeting nucleoprotein and envelope protein through homology modeling, docking simulations, ADMET, and molecular dynamic simulations with the MM/GBSA calculation.
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- Intelligent Pharmacy, 2024, v. 2, n. 3, p. 346, doi. 10.1016/j.ipha.2024.02.008
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- Article
Modelling of novel bornoel analogs as Influenza A Virus inhibitors through genetic function approximation, comparative molecular fields, molecular docking, and ADMET/Pharmacokinetic studies.
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- Intelligent Pharmacy, 2024, v. 2, n. 2, p. 190, doi. 10.1016/j.ipha.2023.11.004
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Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors: In silico design, MD simulation, pharmacokinetics and DFT studies.
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- Intelligent Pharmacy, 2024, v. 2, n. 2, p. 232, doi. 10.1016/j.ipha.2023.11.010
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Towards designing of some potential new autoimmune disorder inhibitors using crystal structures and Hirshfeld surface analyses in combination with molecular docking and molecular dynamics simulations.
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- Intelligent Pharmacy, 2024, v. 2, n. 2, p. 204, doi. 10.1016/j.ipha.2023.11.008
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- Article
Computer aided design of novel antibiotic drug candidate against multidrug resistant strains of Salmonella typhi from pyridine-substituted coumarins.
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- Beni-Suef University Journal of Basic & Applied Sciences, 2024, v. 13, n. 1, p. 1, doi. 10.1186/s43088-024-00473-1
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- Article
OXIDATION OF 1, 3-DIMETHYL-2-THIOUREA BY 3, 7-BIS(DIMETHYLAMINO)PHENAZOTHIONIUM CHLORIDE IN AQUEOUS HYDROCHLORIC ACID.
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- International Journal of Pharmaceutical, Chemical & Biological Sciences, 2013, v. 3, n. 3, p. 861
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- Article