作为人类冠状病毒 OC43 抑制剂的硅酸类似物--分子动力学模拟研究

IF 1.2 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Carbohydrate Chemistry Pub Date : 2023-07-24 DOI:10.1080/07328303.2024.2325576

J. Jino Blessy , N. R. Siva Shanmugam , K. Veluraja , M. Michael Gromiha

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Sialic acid analog as inhibitor for human coronavirus OC43-a study by molecular dynamics simulations

Human coronavirus OC43 (HCoV-OC43) causes severe respiratory tract illness in humans. In the present study, we carried out 100 ns molecular dynamics (MD) simulations to investigate the conformational dynamics of HCoV-OC43 spike (S) glycoprotein complexes with sialic acid (SIA) analogs. The binding affinity between the HCoV-OC43 S and SIA analogs is analyzed using NAMD and MM-PBSA binding free energy calculation. It is concluded from the results of NAMD and MM/PBSA that the order of binding specificity toward HCoV-OC43 S is 9-O-Ac-Sia > SIA > Neu5Gc > zanamivir > Neu5Ac2en.

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来源期刊

Journal of Carbohydrate Chemistry 化学-生化与分子生物学

CiteScore

2.10

自引率

0.00%

发文量

审稿时长

1 months

期刊介绍： The Journal of Carbohydrate Chemistry serves as an international forum for research advances involving the chemistry and biology of carbohydrates. The following aspects are considered to fall within the scope of this journal: -novel synthetic methods involving carbohydrates, oligosaccharides, and glycoconjugates- the use of chemical methods to address aspects of glycobiology- spectroscopic and crystallographic structure studies of carbohydrates- computational and molecular modeling studies- physicochemical studies involving carbohydrates and the chemistry and biochemistry of carbohydrate polymers.