Design, synthesis, crystal structure of novel hydrazone analogues as SARS-CoV-2 potent inhibitors: MD simulations, MM-GBSA, docking and ADMET studies

Design, synthesis, crystal structure of novel hydrazone analogues as SARS-CoV-2 potent inhibitors: MD simulations, MM-GBSA, docking and ADMET studies

In this study, we have synthesized novel thiohydrazone 3(a–b) and hydrazone analogues 3(c) by one-pot methodology with good to excellent yields (85%–91%). In silico molecular dynamics (MD) simulations, docking, and absorption, distribution, metabolism, excretion and toxicity (ADMET) were evaluated a...

Full description

Saved in:
Bibliographic Details
Main Authors: C. R. Santhosh, Sampath Chinnam, Guddekoppa S. Ananthnag, Gbolahan O. Oduselu, Kumarappan Chidambaram, Nagaraju Kerru, Nagaraju Kottam, G. M. Madhu
Format: Article
Language:English
Published: The Royal Society 2025-07-01
Series:Royal Society Open Science
Subjects:
hydrazones
single crsytal XRD
ADMET
docking
MD simulations
MM-GBSA
Online Access:https://royalsocietypublishing.org/doi/10.1098/rsos.250373
Tags: Add Tag
No Tags, Be the first to tag this record!
Login for hold and recall information

Internet

https://royalsocietypublishing.org/doi/10.1098/rsos.250373

Similar Items