Abstract

IN-SILICO MOLECULAR DOCKING AND ITS ANTITUMOR ACTIVITY OF THIOBENZANILIDES

A. Sarala*, Dr. S. K. Senthil Kumar, E. Arunachalam, S. Kavichandiran, K. Sandhiya, K. Sivaguru and V. Vidhyalakshmi

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Abstract

Cancer remains a significant global health challenge, with high morbidity and mortality rates. The need for effective anticancer agents has driven the exploration of novel compounds and innovative drug discovery methods. This study focuses on the in-silico molecular docking and antitumor activity of thiobenzanilides, compounds known for their diverse pharmacological properties. Utilizing advanced computational tools such as SwissDock and SWISSADME, we evaluated the binding affinities of thiobenzanilide derivatives against cancer-related protein targets, specifically CSF1R (PDB ID: 8CGC). A total of 38 thiobenzanilide compounds were subjected to molecular docking and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses to predict their pharmacokinetic profiles and druglikeness properties. The results indicated that compound C35 exhibited the highest binding affinity with a docking score of -8.115 kcal/mol, outperforming the standard drug Pexidartinib (-6.958 kcal/mol). Compound C35 also demonstrated favorable ADME properties, including a molecular weight of 408.54, non-BBB permeant characteristics, and a suitable MLogP value of 2.97, suggesting efficient cellular permeability without central nervous system side effects. This study underscores the potential of thiobenzanilides as promising anticancer agents and highlights the efficacy of in-silico molecular docking as a cost-effective, time-efficient tool in the early stages of drug discovery.

Keywords: Thiobenzanilides, Antitumor, Molecular Docking, SWISSDOCK, CSF1R pyrollopyrimidine.