Structure-Based In Silico Screening of PubChem Compounds for Potential Anti-Inflammatory and Anticancer Targets

Abstract

Multi-target treatment methods are essential because inflammation and cancer involve intricate, interrelated pathways. To screen thirty different small compounds from PubChem for potential multi-target activity, this study employed a structure-based drug design approach. Their binding affinities for key inflammatory, analgesic and carcinogenic protein targets were evaluated using molecular docking, yielding promising candidates for further experimental validation. A total of eight pharmacologically significant receptors were selected: COX-1 (3KK6), COX-2 (3LN1), MOR (4DKL), EGFR (4HJO), ERα (3ERT), AR (1E3G), HER2 (3PP0) and CDK8 (5F19) targets. Protein structures were prepared using Discovery Studio and molecular docking was performed with AutoDock Vina in PyRx. Standard drugs such as aspirin, tramadol, erlotinib, tamoxifen, bicalutamide, lapatinib and raltitrexed were used for comparative evaluation of docking scores and interaction patterns. Post-docking analysis primarily focused on key amino acid interactions, hydrophobic contacts and hydrogen bonding. Among all tested compounds, C25, was identified as the most potent and effective compound. It exhibited strong binding affinities toward 3LN1 (-10.0 kcal/mol), 3PP0 (-9.6 kcal/mol), 5F19 (-11.9 kcal/mol), 3ERT (-8.6 kcal/mol), 1E3G (-8.8 kcal/mol), 4HJO (-8.9 kcal/mol), surpassing their respective standards. Moreover, Verimol K with 3KK6 (-7.8 kcal/mol) and 8-Deoxylactucin with 4DKL (-7.5kcal/mol) showed notable activity. Overall, the pyrazolin derivative represents a novel multi-target ligand with potential applications as an anti-inflammatory, analgesic, and anti-neoplastic agent. Its strong binding affinity across multiple therapeutic targets highlights its promise as a lead scaffold for future drug development. 

Bangladesh Pharmaceutical Journal 29(2): 172-192, 2026 (July)