Work

Quantitative structure-activity relationship and ADME prediction studies on series of spirooxindoles derivatives for anti-cancer activity against colon cancer cell line HCT-116

Year: 2024

Type: article

Abstract: A set of forty-one spirooxindoles derivatives with anti-cancer activity against colon cancer cell line HCT-116 were subjected to the pharmacophore-based three-dimensional quantitative structure-activity relationships (3D-QSAR) studies using the PHASE module of Schrodinger molecular modeling software to find out intercorrelation between anti-cancer activity and molecular descriptors. A seven-point pharmacophore model (ADHHRRR1) was identified as the best model which consisted of one hydrogen bond acceptor (A), one hydrogen bond donor (D), two hydrophobic (H), and three aromatic rings (R) features. QSAR models generated from these studies will demonstrate invaluable in the future for optimizing leads in the early stages of drug discovery of highly potent anti-cancer activity, and for designing novel potent spirooxindoles analogues by minor structural modifications. Further, it illustrates how various molecular modelling methods can be used to better understand the Structure-activity relationship.

Source: Heliyon

DOI: 10.1016/j.heliyon.2024.e35897

Authors: Sukhmeet Kaur, Jasneet Kaur, Bilal Ahmad Zarger, Nasarul Islam, Nazirah Mir

Institution: Cihan University-Erbil

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $2,100