Theoretical study on inhibitability of some natural alkaloids against influenza virus hemagglutinin and SARS‐CoV‐2 main protease

IF 1.3 Q3 CHEMISTRY, MULTIDISCIPLINARY Vietnam Journal of Chemistry Pub Date : 2022-05-17 DOI:10.1002/vjch.202100175
Thanh Q. Bui, Nguyen Thi Thanh Hai, Tran Van Chen, P. Quy, Ly Nguyen Hai Du, T. Cuong, Nguyen Thanh Triet, Nguyen Thi Thu Thuy, N. Nhung
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引用次数: 2

Abstract

Abstract Berberine (V1), lycorine (V2), hemanthamine (V3), aloperin (V4), dendrobine (V5) possess structural frameworks resembling known anti‐influenza and anti‐SARS‐CoV‐2 drugs, thus subjected for a computational screening. Their quantum properties were examined using density functional theory (DFT); the ligand‐protein inhibitability was evaluated using molecular docking simulation; physicochemical properties were obtained from QSARIS‐based analysis in reference to Lipinski's rule of five; pharmacokinetic parameters were assessed by ADMET‐based analysis. DFT calculations indicate that there are no abnormal bonding constraints observed; NBO analysis suggests all possessing favorable electric configurations for intermolecular inhibition. Regarding ligand‐2VIU, the order for static inhibitability is V3‐2VIU > V2‐2VIU > V1‐2VIU > V5‐2VIU > V4‐2VIU; Regarding ligand‐6LU7, the corresponding order follows: V2‐6LU7 > V3‐6LU7 > V1‐6LU7 > V5‐6LU7 > V4‐6LU7. An exceptional hydrophilic bonding (π‐cation) with the associated Gibbs free energy of ‐10.9 kcal.mol‐1 is detected in inhibitory complex V1‐2VIU. QSARIS‐based analysis reveals that all the candidates are highly bio‐compatible. ADMET‐based analysis specifies V2 and V3 as being safe and suitable for the use as orally administrated drugs. The results encourage further investigations for more in‐depth mechanisms and experimental validations, such as molecular dynamics simulation and in vitro enzyme assays.
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几种天然生物碱对流感病毒血凝素和SARS - CoV - 2主要蛋白酶抑制作用的理论研究
小檗碱(V1)、石蒜碱(V2)、hemanthamine (V3)、aloperin (V4)、石斛碱(V5)具有类似于已知抗流感和抗SARS - CoV - 2药物的结构框架,因此进行了计算筛选。利用密度泛函理论(DFT)研究了它们的量子特性;通过分子对接模拟评估配体-蛋白的抑制能力;理化性质采用基于QSARIS的分析,参照Lipinski的五法则;采用基于ADMET的分析评估药代动力学参数。DFT计算表明没有观察到异常的键合约束;NBO分析表明它们都具有分子间抑制的有利电结构。配体- 2VIU的静态抑制能力顺序为:V3‐2VIU > V2‐2VIU > V1‐2VIU > V5‐2VIU > V4‐2VIU;配体‐6LU7的排列顺序为:V2‐6LU7 > V3‐6LU7 > V1‐6LU7 > V5‐6LU7 > V4‐6LU7。在抑制络合物V1‐2VIU中检测到一个特殊的亲水性键(π阳离子),其相关的吉布斯自由能为‐10.9 kcal.mol‐1。基于QSARIS的分析表明,所有候选物都具有高度的生物相容性。基于ADMET的分析表明V2和V3是安全的,适合作为口服给药使用。这些结果鼓励进一步研究更深入的机制和实验验证,如分子动力学模拟和体外酶分析。
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来源期刊
Vietnam Journal of Chemistry
Vietnam Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
1.70
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