Comparative inhibitory screening of phytoconstituents from Capparis decidua against various ailments targets: a novel In-silico semblance ADME/Tox profiling studies

IF 1.8 Q3 PHARMACOLOGY & PHARMACY Advances in Traditional Medicine Pub Date : 2022-10-05 DOI:10.1007/s13596-022-00665-z
Rajendra S. Dave, Deepak Kumar Sharma, Kamlesh R. Shah
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引用次数: 2

Abstract

Capparis decidua is a valuable medicinal, xerophytic plant. We aim for the first time to compare the therapeutic potency of phytochemicals employing In-silico semblance, and ADME/Tox profiling studies. A solid computational strategy may ensure financial benefits in the phases of drug development, as well as innovation and reliable outcomes. This work investigated analgesic hypocholesterolemia, antidiabetic, and anti-inflammatory potency of Capparis decidua (CD) extract using MeOH:nH:EtAc (1:1:1, v:v:v) a solvent. Hence, GC–MS were used to characterize CD extract, and further, based on Ligand–Protein interaction, revealed Campesterol as a major inhibitor found to be possessing a higher interaction affinity (In kcal/mole; 2OYE; − 13.4, 1IR3; − 8.4, 3QNT; − 11.3, 3NUP; − 12.3, respectively), which leads to higher therapeutic potential. Further, various components were found to be bioactive including Neophytadiene, Palmitoleic acid, á-Sitosterol, Oleic acid, Rhodopin, 17-Pentatriacontene, Squalene, Piperine, 1-and, Eicosanol. Our results burlier proponent that Capparis decidua could help as a pain reliever, anti-inflammatory, and hypocholesterolemia problem, but more research is needed.

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黄花楸植物成分对多种疾病靶点的比较抑制筛选:一种新的计算机模拟ADME/Tox分析研究
落叶Capparis decidua是一种珍贵的药用旱生植物。我们的目标是第一次比较植物化学物质的治疗效力采用硅表面,和ADME/Tox分析研究。坚实的计算策略可以确保药物开发阶段的经济效益,以及创新和可靠的结果。本研究以MeOH:nH:EtAc (1:1:1, v:v:v)为溶剂,研究了脱叶荆(Capparis decidua, CD)提取物的镇痛、降胆固醇、抗糖尿病和抗炎作用。因此,GC-MS对CD提取物进行了表征,并进一步基于配体与蛋白质的相互作用,揭示了油菜甾醇作为主要抑制剂具有较高的相互作用亲和力(In kcal/mol;- 13.4, 1IR3, - 8.4, 3QNT, - 11.3, 3NUP, - 12.3),具有较高的治疗潜力。此外,还发现了多种具有生物活性的成分,包括新叶二烯、棕榈油酸、á-Sitosterol、油酸、Rhodopin、17-Pentatriacontene、角鲨烯、胡椒碱、1-and、二十醇。我们的研究结果更有力地支持了蜕膜草可以缓解疼痛、消炎和降低胆固醇血症的问题,但还需要更多的研究。
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来源期刊
Advances in Traditional Medicine
Advances in Traditional Medicine PHARMACOLOGY & PHARMACY-
CiteScore
4.30
自引率
0.00%
发文量
50
期刊介绍: Advances in Traditional Medicine (ADTM) is an international and peer-reviewed journal and publishes a variety of articles including original researches, reviews, short communications, and case-reports. ADTM aims to bridging the gap between Traditional knowledge and medical advances. The journal focuses on publishing valid, relevant, and rigorous experimental research and clinical applications of Traditidnal Medicine as well as medical classics. At the same time, the journal is devoted to communication among basic researcher and medical clinician interested in the advancement of Traditional Medicine. Topics covered by the journal are: Medical Classics & History; Biomedical Research; Pharmacology & Toxicology of Natural Products; Acupuncture & Moxibustion; Sasang Constitutional Medicine; Diagnostics and Instrumental Development; Clinical Research. ADTM is published four times yearly. The publication date of this journal is 30th March, June, September, and December.
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