M. Bouachrıne

Nano route with DFT, docking studies, ADMET, and SAR of a pyran-functionalized pyrimidine scaffold as a potent Rhizoctonia solani

This study is the first to compare the protective effects of pyran-functionalized pyrimidine against Rhizoctonia solani supported by computational analyses, and finds optimized synthesized compounds are promising bioactive candidates for developing effective fungicides.

QSAR Modeling, In-silico ADMET, Molecular Docking, Biological Efficacy and Retrosynthesis: Study of Potential Anti-cancer Agents with Inhibitory Effect on Liver Cancer Stem Cells

Pr3 has a higher effectiveness in treating liver cancer when compared to the other compounds, emerges as a promising hit candidate for further experimental investigation and Lipinski characteristics and synthetic accessibility coefficient suggest their potential for therapeutic use.

In Silico Evaluation of Selective HDAC6 Inhibitors J27820 and J22352 Against Zika Virus Proteins: Molecular Docking and Dynamics Insights

The results of this study highlight the significant advantages of J27820 and J22352, emphasizing their potential for targeted inhibition and promising opportunities for developing effective antiviral therapies against the Zika virus.

Multi-target analysis of 1,3,4-thiadiazolyl-thiazolidine-2,4-dione derivatives for type 2 diabetes mellitus: an integrated network pharmacology and molecular simulation study

An integrative computational strategy for antidiabetic drug discovery: From QSAR modeling to retrosynthesis

A comprehensive computational approach was used to identify novel ligands with potent inhibitory activity against various indenoquinoxaline-phenylacrylohydrazide hybrids, highlighting a promising lead compound for further in vitro and in vivo investigations targeting α-amylase inhibition.