龙葵叶中天然黄酮类化合物的抑菌作用:硅片研究

IF 1 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI:10.2298/jsc220913045t

Putra Tjitda, F. Nitbani, Dominus Mbunga, T. Wahyuningsih

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引用次数: 0

摘要

由于持续使用抗生素而导致的多重耐药(MDR)和广泛耐药(XDR)促进了新的抗细菌药物的开发。本研究研究了13种黄酮类化合物对结核分枝杆菌重要酶MtKasA、MtDprE和MtPank的抑制作用，以及它们的分子对接、分子动力学和admet -药物相似性预测。分子对接研究结果表明，化合物F13 (Apigenin)是最有效的化合物，因为它能够结合最多的氨基酸，从每种酶的天然配体可以看出。分子动力学研究表明，化合物F13与MtKasA形成稳定的配合物。ADMET-Drug similarity分析结果表明，化合物F13是最有希望的化合物。总之，化合物F13有可能被用作治疗结核分枝杆菌的治疗方法。

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Natural flavonoids in delonix regia leaf as an antimycobacterial agent: An in silico study

Multi-drug resistant (MDR) and extensively-drug resistant (XDR) as a result of continuous use of antibiotics encourage the development of new antimycobacterial drugs. In this study, 13 flavonoid compounds from the flamboyant leaf plant were studied for their inhibitory properties of MtKasA, MtDprE, and MtPank which are significant enzymes in Mycobacterium tuberculosis, as well as for their molecular docking, molecular dynamics, and prediction of ADMET-drug likeness. The results of molecular docking studies revealed that compound F13 (Apigenin) was the most potent compound because it was able to bind the most amino acids as indicated by the native ligand of each enzyme. Molecular dynamics studies showed that compound F13 forms a stable complex with MtKasA. The results of the ADMET-Drug Likeness analysis concluded that compound F13 was the most promising compound. Overall, compound F13 has the potential to be used as a treatment therapy against Mycobacterium tuberculosis.

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来源期刊

Journal of The Serbian Chemical Society 化学-化学综合

CiteScore

1.80

自引率

0.00%

发文量

审稿时长

1 months

期刊介绍： The Journal of the Serbian Chemical Society -JSCS (formerly Glasnik Hemijskog društva Beograd) publishes articles original papers that have not been published previously, from the fields of fundamental and applied chemistry: Theoretical Chemistry, Organic Chemistry, Biochemistry and Biotechnology, Food Chemistry, Technology and Engineering, Inorganic Chemistry, Polymers, Analytical Chemistry, Physical Chemistry, Spectroscopy, Electrochemistry, Thermodynamics, Chemical Engineering, Textile Engineering, Materials, Ceramics, Metallurgy, Geochemistry, Environmental Chemistry, History of and Education in Chemistry.