QSAR, ADMET In silico pharmacokinetics, molecular docking and molecular dynamics studies of novel bicyclo (aryl methyl) benzamides as potent GlyT1 inhibitors for …
Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1)
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
3D-QSAR, ADME-Tox in silico prediction and molecular docking studies for modeling the analgesic activity against neuropathic pain of novel NR2B-selective NMDA …
A new class of selective antagonists of the N-Methyl-d-Aspartate (NMDA) receptor subunit
2B have been developed using molecular modeling techniques. The three-dimensional …
2B have been developed using molecular modeling techniques. The three-dimensional …
Development of novel monoamine oxidase B (MAO-B) inhibitors by combined application of docking-based alignment, 3D-QSAR, ADMET prediction, molecular …
A El Aissouq, O Chedadi, M Bouachrine… - Journal of …, 2023 - Taylor & Francis
Unsaturated ketone derivatives are known as inhibitors of monoamine oxidase B (MAO-B), a
potential drug target of Parkinson's disease. Here, docking-based alignment, 3 D-QSAR …
potential drug target of Parkinson's disease. Here, docking-based alignment, 3 D-QSAR …
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics …
The p53 is a tumor suppressor protein that adjusts cell cycle and growth arrest as well as
genes that restore DNA damage and apoptosis. Murine double minute 2 (MDM2) is a main …
genes that restore DNA damage and apoptosis. Murine double minute 2 (MDM2) is a main …
Homology modeling, virtual screening, molecular docking, molecular dynamic (MD) simulation, and ADMET approaches for identification of natural anti-Parkinson …
Abstract Monoamine oxidase-B (MAO-B) is a flavin-dependent enzyme involved in various
neurodegenerative disorders. Here, a dataset of 142 chalcone derivatives, collected from …
neurodegenerative disorders. Here, a dataset of 142 chalcone derivatives, collected from …
DFT calculations, molecular docking and SAR investigation for the formation of eutectic mixture using thiourea and salicylic acid
APS Raman, MB Singh, M Chaudhary, I Bahdur… - Journal of Molecular …, 2022 - Elsevier
The eutectic mixture is a mixture of two or more components and freezes congruently and
helpful for many applications. In this work, we have designed the eutectic mixture using …
helpful for many applications. In this work, we have designed the eutectic mixture using …
In Silico Tools to Thaw the Complexity of the Data: Revolutionizing Drug Research in Drug Metabolism, Pharmacokinetics and Toxicity Prediction
H Sree Kommalapati, P Pilli, VM Golla… - Current Drug …, 2023 - benthamdirect.com
In silico tool is the flourishing pathway for Researchers and budding chemists to strain the
analytical data in a snapshot. Traditionally, drug research has heavily relied on labor …
analytical data in a snapshot. Traditionally, drug research has heavily relied on labor …
Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and …
At the end of 2019, the world faced a big challenge and crisis caused by the SARS-CoV-2
virus. It spreads rapidly and is contagious; no treatment has officially been found. Algeria …
virus. It spreads rapidly and is contagious; no treatment has officially been found. Algeria …
Advancement and recent trends in seeking less toxic and more active anti-cancer drugs: Insights into thiourea based molecules
W Alharbi - Main Group Chemistry, 2022 - content.iospress.com
The finding of potent anticancer agents with low toxicity and high selectivity has remained
valuable for human health. Thiourea derivatives are the most significant organic compounds …
valuable for human health. Thiourea derivatives are the most significant organic compounds …
[HTML][HTML] Fish as a bioindicator of polycyclic aromatic hydrocarbon pollution in aquatic ecosystem of Ogun and Eleyele Rivers, Nigeria, and risk assessment for …
Abstract Ogun and Eleyele Rivers in Nigeria are known to be prone to industrial wastes
pollution. Therefore, assessing Polyaromatic Hydrocarbon (PAH) contamination in fish …
pollution. Therefore, assessing Polyaromatic Hydrocarbon (PAH) contamination in fish …