期刊名称：Karbala International Journal of Modern Science
印刷版ISSN：2405-609X
电子版ISSN：2405-609X
出版年度：2018
卷号：4
期号：3
页码：287-296
DOI：10.1016/j.kijoms.2018.06.001
语种：English
出版社：Elsevier
摘要：AbstractAbutilon indicumis a plant that belongs to the Malvaceae family, which is distributed throughout a number of tropical and subtropical areas and has been used for various disorders in traditional and folk medicine. The various medicinal applications of this plant include anti-inflammatory, antioxidant, demulcent, aphrodisiac, laxative, diuretic, pulmonary and sedative. Thus the present study was formed to identify the biological activities ofA. indicumfruit byin silicoandin vivoapproach. The ethanolic extract was prepared and screened forin vitroantimicrobial activities againstStaphylococcus aureusandEnterococcus faecalisand also against a fungiAspergillus niger. The ethanolic extract was subjected to Gas chromatography–mass spectrometry (GC-MS) analysis for identification of compounds present in fruit sample. The identified compounds were then screened for anti-inflammatory activity by molecular docking against the Cyclooxygenase-2 inhibitors. Also, Density Functional Theory (DFT) & Absorption Distribution Metabolism Excretion and Toxicity (ADMET) studies were carried out to assess the quantum-chemical parameters and pharmacokinetics behaviour respectively. The ethanolic fruit extract ofA. indicumshowed moderate antimicrobial activity againstS. aureus,E. faecalisandAspergillus nigerat the MIC of 25 μg/μl. AI 1003, AI 1004 and AI 1005 were identified as lead compounds against the target Cyclooxygenase −2 which exhibited strong hydrogen bond interaction & also desirable pharmacokinetic properties. DFT studies also showed the promising reactivity with lowest energy gap of compounds AI 1004 &AI 1005. Thus, owing to the significant interaction of the compounds with the target COX-2 and desirable pharmacokinetic properties of compounds of ethanolic extract ofA. indicumcould be further explored for anti-inflammatory properties byin vitro&in vivoanalysis.
