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关于槟榔植物和抹茶的植物成分与严重急性呼吸综合征冠状病毒2(SARS-CoV-2)对接的数据。

Data on the docking of phytoconstituents of betel plant and matcha green tea on SARS-CoV-2.

作者信息

Maulana Rizky Ramadhan, Windah Axl Laurens Lukas, Wahongan Irma Febrianti, Tumilaar Sefren Geiner, Adam Ahmad Akroman, Kepel Billy Johnson, Bodhi Widdhi, Tallei Trina Ekawati

机构信息

Pharmacy Study Program, Faculty of Mathematics and Natural Sciences, Sam Ratulangi University, Manado 95115, Indonesia.

Dentistry Study Program, Faculty of Medicine, Sam Ratulangi University, Manado 95115, Indonesia.

出版信息

Data Brief. 2021 Jun;36:107049. doi: 10.1016/j.dib.2021.107049. Epub 2021 Apr 14.

Abstract

Betel ( L.) and green tea ( (L) O. Kuntze) have been used for a long time as traditional medicine. The docking of phytoconstituents contained in the betel plant was evaluated against M, and matcha green tea was evaluated against five target receptors of SARS-CoV-2 as follows: spike ectodomain structure (open state), receptor-binding domain (RDB), main protease (M), RNA-dependent RNA polymerase (RdRp), dan papain-like protease (PL). The evaluation was carried out based on the value of binding-free energy and the types of interactions of the amino acids at the receptors that interact with the ligands.

摘要

蒌叶(Piper betle L.)和绿茶(Camellia sinensis (L.) O. Kuntze)长期以来一直被用作传统药物。评估了蒌叶植物中所含植物成分与M的对接情况,并针对严重急性呼吸综合征冠状病毒2(SARS-CoV-2)的五个靶标受体对抹茶进行了评估,具体如下:刺突胞外域结构(开放状态)、受体结合域(RBD)、主要蛋白酶(Mpro)、RNA依赖性RNA聚合酶(RdRp)和木瓜样蛋白酶(PLpro)。评估是基于结合自由能的值以及受体处与配体相互作用的氨基酸的相互作用类型进行的。

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