Volume 8 ; Issue 2 ; in Month : July-Dec (2025) Article No : 166
Yogalakshmi K, Sathish M, Megala M.

Abstract

Objective: The primary objective of this study was to design and document a series of novel 2- methoxyphenyl anilinoacetate derivatives with diverse substituents to enhance their potential as bioactive agents targeting atherosclerosis. Given the role of VCAM-1 (Vascular Cell Adhesion Molecule-1) in mediating endothelial inflammation and leukocyte adhesion in atherosclerosis, the study aimed to create structurally diverse compounds suitable for in silico screening against this key therapeutic target. Method: A total of 19 derivatives of 2-methoxyphenyl anilinoacetate were designed by incorporating various functional groups—including halogens, methoxy, hydroxyl, amino, and heterocycles such as triazole, benzothiazole, benzimidazole, pyridine, and morpholine—on the aniline moiety. These structural variations were represented using SMILES notation for computational screening. The designed molecules were subjected to pharmacophore modeling, molecular docking, and ADMET profiling, particularly targeting VCAM-1 implicated in the pathogenesis of atherosclerosis. Results: The designed compounds displayed notable structural diversity and included pharmacologically active moieties, potentially enhancing biological activity and drug-likeness. Several molecules demonstrated strong binding affinities with VCAM-1 and favorable ADMET profiles, indicating their potential as lead compounds. The results support their further evaluation through structure–activity relationship (SAR) studies and biological assays. Conclusion: This virtual library of 2-methoxyphenyl anilinoacetate derivatives provides a valuable platform for the discovery of novel agents aimed at treating atherosclerosis. The incorporation of bioactive substituents and in silico validation underscores the potential of these compounds to inhibit VCAM-1, offering promising avenues for future therapeutic development.

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