IN SILICO ANALYSIS OF PHYTOCHEMICALS FROM VARIOUS PLANT SOURCES AS DRUG CANDIDATES AGAINST LIFE-THREATENING DISEASES

Q4 Pharmacology, Toxicology and Pharmaceutics INDIAN DRUGS Pub Date : 2023-05-28 DOI:10.53879/id.60.05.13290

S. Jamkhedkar, Anakha P. Nair, Kishori R. Hirode, Mayuri D. Chavan, Mili P. Jain, Prachi P. Majumdar

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Abstract

Epigenetic changes and glycation play a significant role in the progression of life-threatening diseases like diabetes, cancer, cardiovascular diseases (CVDs), neurodegenarative diseases (ND) and others. Exploring natural sources for overall therapeutic effect can be a beneficial approach for treating these life threatening diseases. The phytocemicals apigenin, aegeline, marmelosin, kaempferol, pyrrolemarumine 4”-O-alpha-L-rhamnopyranoside and garcinol from Durva, Bael, Custard apple, Moringa and Kokum were evaluated for their therapeutic value using in silico techniques. These phytochemicals and target structures (molecules from diseases pathologies from KEGG database), were obtained from PubChem and PDB, respectively. The docking studies, pharmaceutical parameters and toxicity studies were done using Swiss Dock, Swiss ADME for and Pro Tox II. The above phytochemicals have shown optimal lipophilicity, insaturation, flexibility and solubility. Molecular weight was less than 500 Da and LD50 values for each of these was above 400 mg kg-1. Amongst all phytochemicals, garcinol was found to be ideal for dermal drugs.

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来自不同植物来源的植物化学物质作为治疗危及生命的疾病的候选药物的计算机分析

表观遗传变化和糖化在糖尿病、癌症、心血管疾病（CVD）、神经退行性疾病（ND）等危及生命的疾病的进展中起着重要作用。探索整体治疗效果的自然来源可能是治疗这些威胁生命的疾病的有益方法。利用计算机技术评价了杜尔瓦、贝尔、Custard apple、Moringa和Kokum的植物化学成分芹菜素、aegeline、橘子酱素、山奈酚、吡咯烷瘤胃4”-O-α-L-吡喃半乳糖苷和半乳糖醇的治疗价值。这些植物化学物质和靶结构（来自KEGG数据库的疾病病理学的分子）分别从PubChem和PDB获得。使用Swiss Dock、Swiss ADME for和Pro Tox II进行对接研究、药物参数和毒性研究。上述植物化学物质表现出最佳的亲脂性、持久性、柔韧性和溶解性。分子量小于500Da，并且每种的LD50值高于400mg kg-1。在所有的植物化学物质中，garcinol被发现是皮肤药物的理想选择。

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INDIAN DRUGS Pharmacology, Toxicology and Pharmaceutics-Pharmaceutical Science

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