Abstract

IN-SILICO MOLECULAR DOCKING AND ITS ANTIULCER ACTIVITY OF ARALKYLBENZAZOLES

A. Sarala*, S. K. Senthil Kumar, A. Aakash, R. Hariramsun, E. Sathiya, J. Shinee Princiya and S. Jayakumar

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Abstract

This study explores the in-silico molecular docking analysis of Aralkylbenzazoles to evaluate their antiulcer activity. Ulcers, primarily caused by Helicobacter pylori infection and prolonged use of nonsteroidal anti-inflammatory drugs (NSAIDs), remain a global health concern. Conventional treatments often exhibit adverse effects, necessitating the search for alternative therapeutics. In this research, a set of Aralkylbenzazoles was selected, and their molecular interactions with the target protein, VEGFR2 (PDB ID: 3VHE), were analyzed using computational docking methods. SwissDock was utilized for virtual screening and docking, while ADME profiling was conducted via SWISSADME to assess the drug-likeness properties of the compounds. The docking results revealed that Compound 12 exhibited the highest binding affinity (-9.173 kcal/mol) compared to the standard drug Rebamipide (-6.727 kcal/mol), suggesting its potential as a promising antiulcer candidate. Additionally, ADME analysis confirmed favorable pharmacokinetic properties, ensuring effective absorption and minimal side effects. This study underscores the significance of computational drug discovery in identifying novel antiulcer agents with enhanced efficacy and safety profiles.

Keywords: Molecular docking, Aralkylbenzazoles, Antiulcer activity, Helicobacter pylori, SwissDock, VEGFR2, Computational drug discovery, ADME analysis, Drug-likeness, In-silico analysis, Lipinski’s Rule, Pharmacokinetics, Binding affinity, Lead optimization, Str