డ్రగ్ డిజైనింగ్: ఓపెన్ యాక్సెస్
అందరికి ప్రవేశం

నైరూప్య

Molecular Modeling and Biological Activities of New Potent Antimicrobial, Anti-Inflammatory and Anti-Nociceptive of 5-Nitro Indoline-2-One Derivatives

Fatma Bassyouni, Mahmoud El Hefnawi, Ahmed El Rashed and Mohamed Abdel Rehim

In recent years, molecular modeling has become an important technique for drug discovery and pharmaceutical science. The objective of this study is to determine the molecular modeling of the antibacterial, anti-inflammatory and anti-nociceptive activities of a new series of pyrazoles, oxadiazoles and sugar hydrazines of 5-nitroindolin-2- one derivatives. The molecular modeling protocol was applied using the MOE (Molecular Operating Environment) software. Synthetic compounds 1, 3, 8, 9, 10 and 12 were the most active compounds, as antibacterial, antiinflammatory and anti-nociceptive activities were studied for the binding affinity of the cyclooxygenase1 (COX1), The glucocorticoid receptor (GR), the cytochrome P450 receptor of 14alfa-sterol demethylases (CYP51) and the dihydroprotease synthase receptor. Molecular modeling studies revealed that the [(methylbenzyl)-5-nitro-2- oxoindolin-3-ylideneamino-benzohydrazide derivative (3) gave a score of (-15.8587 kcal/mol), while 1,3,4-oxadiazol- 2-yl) phenylimino)-1-(methylbenzyl)-5-nitroindolin-2-one derivative (9) gave a higher score (-16.8038 kcal/mol) than flucanazole Co-crystallized gave a score of (-10.2837 kcal/mol). However, the compound (12), D-Arabinose- (methylbenzyl)-5-nitro-2-oxoindolin-(3-ylideneamino) hydrazone derivative gave a score of (-24.6577 kcal/mol) greater than the co-crystallized ligand which gave a score of (-16.6717 kcal/mol).