Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: Experimental and theoretical studies

• DOI: 10.1016/j.chphi.2022.100158
• Publication Date: 2022-12-31T07:10:02Z
• Authors: David I. Ugwu; Fredrick C. Asogwa; Sunday G. Olisaeloka; James A. Ezugwu; Sunday C. Ogbuke; Innocent Benjamin; Hitler Louis; Terkumbur E. Gber; Mirabel C. Ugwu; Florence U. Eze; Amanda-Lee E. Man...
• Keywords: HOMO/LUMO; Captopril; Reactivity

Experimental and theoretical investigation of the anti-hypertensive activity novel 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide (MBPNPP) was carried out. The experimental approach followed dietary induction spontaneously hypertensive adult male Wistar rats (SHRs) using 66% w/v D-fructose angiotensin I-converting enzyme (ACE) inhibitory assay while study achieved DFT calculations molecular docking against hypertension responsive proteins. Becke-3-Paramater-Lee-Yang-Parr (B3LYP) functional/6-311G++(d,p) basis set adopted. electronic properties such as highest occupied orbital (HOMO), lowest unoccupied (LUMO) other chemical reactivity parameters were evaluated to bring light, stabilization mechanisms MBPNPP. daily oral dose MBPNPP (10 mg/kg) significantly prevented increase in systolic blood pressure (SBP) comparable positive normal control groups receiving captopril mg/kg/day) distilled water (5 ml/kg) ad libitum respectively from 167.23 (negative control) 124.50 120.17 (positive control). Molecular simulation also out with target proteins; 2ydm, 2 × 8Y, 3ZQZ, data expresses a much plausible therapeutic significance towards hypertension. frontier energy gap 3.066 eV an indicator that charge transfer interaction occurred within molecule indicates high reactivity. Relative reference drug, Spironolactone, compound under showed significant binding affinity -9.0kcal/mol, -8.3kcal/mol, -7.9kcal/mol proteins better protein-ligand hydrogen bond interactions. gathered analysis including scores excellent by