Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and quantum studies-Reference-Cited by-同舟云学术

Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and quantum studies

Published:2024-03 Issue:3 Volume:17 Page:105656
ISSN:1878-5352
Container-title:Arabian Journal of Chemistry
language:en
Short-container-title:Arabian Journal of Chemistry

Author:

Khaldan Ayoub,Bouamrane Soukaina,El-mernissi Reda,Ouabane Mohamed,Alaqarbeh Marwa,Maghat Hamid,Aziz Ajana Mohammed,Sekkat Chakib,Bouachrine Mohammed,Lakhlifi Tahar,Sbai Abdelouahid

Publisher

Elsevier BV

Reference105 articles.

1. Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons;Aihara;Chem. A Eur. J.,1999

2. 2. Classification and Diagnosis of Diabetes: Standards of Medical Care in Diabetesd 2019;American Diabetes Association;Diabetes Care,2019

3. MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm;Bai;Brief. Bioinform.,2021

4. 3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors;Balupuri;Arab. J. Chem.,2020

5. In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling;Belhassan;J. Mol. Struct.,2022

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation;Computers in Biology and Medicine;2024-09

2. Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics;Current Computer-Aided Drug Design;2024-07-29

3. Exploring Structure–Toxicity Relationships in Nitrobenzene and Derivatives: A Multifaceted Biochemical Investigation Using 3D–QSPR, HQSPR, Molecular Docking, and MD Simulation;ChemistrySelect;2024-04-15

4. 3D-QSAR, molecular docking, ADMET, simulation dynamic, and retrosynthesis studies on new styrylquinolines derivatives against breast cancer;Open Chemistry;2024-01-01