Search

Your search keyword '"Izuchukwu, Ugwu D."' showing total 5 results
Start Over Author "Izuchukwu, Ugwu D."
5 results on '"Izuchukwu, Ugwu D."'

3. Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives.

Author

Asogwa, Fredrick C., Izuchukwu, Ugwu D., Louis, Hitler, Eze, Cosmas C., Ekeleme, Chinedu M., Ezugwu, James A., Benjamin, Innocent, Attah, Solomon I., Agwamba, Ernest C., Ekoh, Ogechi C., and Adeyinka, Adedapo S.

Subjects
*ACETAMIDE derivatives, *ACETAMIDE, *MOLECULAR structure, *CARBOXAMIDES, *DRUG discovery, *PHARMACEUTICAL chemistry, *BINDING energy
Abstract

Sulfonamide-based carboxamide drugs have multiple active sites that confers them with a variety of chemical and pharmacological activities. The combination of structural functionalities has been established to be vital in the drug discovery process. The synthesis of novel, nontoxic, cheap and effective anti-parasitic analogues is a trending aspect of pharmaceutical and medicinal chemistry research. In this research, the synthesis, characterization, and density functional theory (DFT) investigation of the reactivity and anti-trypanosomal simulation of benzenesulphonamide-based carboxamide derivatives was carried out for 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)acetamide(BPNA), 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropanamide (BPNPP), 2-[N-(benzenesulfonyl)-1-phenylformamido]-3-(1H-indol-2-yl)-N-(4-nitrophenyl)propenamide (BPINP) and 2-[N-(benzenesulfonyl)-1-phenylformamido]-4-methyl-N-(4-nitrophenyl)pentanamide (BPMNP) following an environmentally friendly zinc chloride catalyst mediated synthesis. The lower value of the HOMO-LUMO energy gap (2.9756 eV) observed for BPMNP indicated its higher chemical and biological activity. The global electrophilicity index (ω), which is related to chemical hardness and chemical potential in line with other global descriptors showed that the order of reactivity is BPMNP > BPINP > BPNPP > BPNA. The NBO analysis showed that σ → σ*, σ* →π*, π → π*, and π* → π* transitions were observed in all the compounds while σ → σ* and π* → π* showed the lowest and the highest stabilization energy, respectively. From the molecular docking analysis, BPMNP again, showed the most stable binding energy of − 9.6 kcal/mol and bond length of 1.99 Å, evidently performing better than the standard drug with binding energy and bond length of −7.6 kcal/mol and 2.89 Å, respectively. The binding energy obtained was observed to follow a decreasing order as thus; BPMNP > BPINP > BPNA > BPNPP which strongly indicates alkane-substituted benzenesulphonamide carboxamides especially BPINP and BPMNP possess potent curative properties against trypanosomiasis. [ABSTRACT FROM AUTHOR]

Published
2023
Full Text
View/download PDF

4. Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

Author

Asogwa, Fredrick C., primary, Izuchukwu, Ugwu D., additional, Louis, Hitler, additional, Eze, Cosmas C., additional, Ekeleme, Chinedu M., additional, Ezugwu, James A., additional, Benjamin, Innocent, additional, Attah, Solomon I., additional, Agwamba, Ernest C., additional, Ekoh, Ogechi C., additional, and Adeyinka, Adedapo S., additional

Published
2022
Full Text
View/download PDF

5. Anti-hypertensive Properties of 2-[N-(4-Methylbenzenesulfonyl)-1-Phenylformamido]-N-(4-Nitrophenyl)-3-Phenylpropenamide: Experimental and Theoretical Studies

Author

Izuchukwu, Ugwu D., Asogwa, Fredrick C., Olisaeloka, Sunday G., Ezugwu, James A., Ogbuke, Sunday C., Benjamin, Innocent, Louis, Hitler, Gber, Terkumbur E., Ugwu, Mirabel C., Eze, Florence U., and Manicum, Amanda-Lee E.

Abstract

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

Published
2023
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results