Integrated Approach towards Potential Therapeutic Agent for Inflammation-Mediated CVD Utilizing Computational and Experimental Studies.

Chronic inflammation plays a pivotal role in the development and progression of cardiovascular diseases (CVDs), posing a significant threat to global health. This study presents the synthesis and comprehensive characterization of N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-nitrobenzo[d][1,3]dioxole-5-carboxamide (EMC), a promising therapeutic candidate for inflammation-related CVD treatment. Insights into EMC's physicochemical properties were gained through density functional theory (DFT) studies, revealing an energy gap, ΔE (EHOMO-ELUMO) = 2.97 eV. Hirshfeld surface analysis and molecular electrostatic potential (MEP) elucidated its crystal packing and charge distribution. Pharmacokinetic predictions (Swiss ADME and pkCSM) indicated EMC's drug-like behaviour, supporting its therapeutic potential. Molecular docking demonstrated selective COX-2 inhibition by EMC, with a docking score of -8.02 kcal/mol and key interactions involving ARG A:376, VAL A:538, ASN A:537, and GLN A:374. The results underscore the potential of EMC as a selective COX-2 inhibitor, offering anti-inflammatory benefits in CVD management. Furthermore, EMC exhibited promising antioxidant characteristics with IC50 values of 21.56 ± 3.99 μM (ABTS) and 41.9 ± 5.17 μM (DPPH). This preliminary investigation contributes significantly to the development of novel therapeutic agent EMC for inflammation related CVDs, transiting for future in vitro and in vivo COX-2 inhibition studies.