Abstract

Insilico Design and Docking Studies of 4-Hydroxy Benzoic Acid and Amino Acid Hybrid Compound as an Analgesic and Anti-Inflammatory Agent

Author(s): Yogeshri J. Jibhkate, Sushil S. Burle, Milind J. Umekar, Radheshyam T. Lohiya* and Atul T. Hemke

Inflammation plays an important part in the pathophysiology of many chronic diseases and is crucial for the host's defenses against injury and infectious microorganisms. Inflammation, composed of several cellular and microvascular reactions that remove injured tissue and regenerate new tissue, is the main mechanism for tissue repair after an injury. This study involved the construction of a hybrid 4-hydroxybenzoic acid amino acid and peptide counterpart. All of the compound's structures were represented using Chem. Office 10. All molecules were docked using autodock 4.2 to the crystal structure of the catalytic domain of TACE with inhibitor, which has PDB ID 2I47, in order to better understand how ligands, interact with different receptors. The substances RLYJ-1 and RLYJ-3 score extremely well when measured against the reference chemical substances and have good physicochemical qualities, according to an evaluation of ADME properties using Swiss ADME. A Pro Tox website was used to do insilico prediction of LD50 values in rats after oral delivery. Furthermore, the synthesis and evaluation of anti-inflammatory and analgesic properties are necessary to demonstrate that these compounds are efficacious against inflammation as predicted by computer aided drug design.

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