Fundamental Sciences Laboratory, Amar Telidji University, Laghouat, Algeria.
Department of Chemistry and QOPNA, University of Aveiro, 3810-193 Aveiro, Portugal.
Curr Comput Aided Drug Des. 2022;18(4):307-317. doi: 10.2174/1573409918666220616121449.
Through this study, the Chemical composition realized by UHPLC-DADESI- MSn allowed the detection of different phenolic compound groups from Pistacia atlantica Desf. leaves extracts. We studied the inhibition of main protease (CL3 M) and RNA-dependent RNA polymerase (RdRp) of the SARS-CoV-2 by the identified molecules through molecular docking.
The objective of this study is to identify compounds from Pistacia atlantica Desf. leaves extracts, which might have anti-viral effects.
Chemical composition was realized by UHPLC-DAD-ESI-MSn, and the inhibition of the main protease (CL3 M) and RNA-dependent RNA polymerase (RdRp) of the SARS-CoV-2 was studied using molecular docking with Autodock Vina software. ADMET analysis was carried out.
The identified compounds are quinic acid, digallic acid, galloylquinic acid, gallic acid, trigallic acid, digalloylquinic acids, trigalloylquinic acids and methyl gallate; digallic and quinic acids are the best inhibitors. Digallic acid had binding affinity energy (BAE) of -8.2 kcal/mol, and Ki of 1μM for the CL3 Mpro, Ki of 0.62 mM for the RdRp. Quinic acid showed Ki of 4.6 mM, recorded for both enzymes. Through ADMET analysis, we have found that the two molecules are good drug candidates.
This is the first time that a group of identified compounds from Pistacia atlantica Desf. leaves are studied for their potential activity against the novel virus by inhibiting two key enzymes in its life cycle, and no further studies have been published in this context.
通过这项研究，UHPLC-DADESI-MS n 实现的化学成分允许检测到来自黄连木叶提取物的不同酚类化合物组。我们通过分子对接研究了鉴定出的分子对 SARS-CoV-2 的主要蛋白酶（CL3 M）和 RNA 依赖性 RNA 聚合酶（RdRp）的抑制作用。
本研究的目的是鉴定黄连木叶提取物中的化合物，这些化合物可能具有抗病毒作用。
通过 UHPLC-DAD-ESI-MSn 实现化学成分，并使用 Autodock Vina 软件进行分子对接研究对 SARS-CoV-2 的主要蛋白酶（CL3 M）和 RNA 依赖性 RNA 聚合酶（RdRp）的抑制作用。进行了 ADMET 分析。
鉴定出的化合物为奎尼酸、二没食子酸、没食子酰奎宁酸、没食子酸、三没食子酸、二没食子酰奎宁酸、三没食子酰奎宁酸和甲基没食子酸；二没食子酸和奎尼酸是最好的抑制剂。二没食子酸对 CL3 Mpro 的结合亲和力能（BAE）为-8.2 kcal/mol，Ki 为 1μM，对 RdRp 的 Ki 为 0.62 mM。奎尼酸对两种酶的 Ki 均为 4.6 mM。通过 ADMET 分析，我们发现这两种分子是良好的候选药物。
这是首次研究从黄连木叶中鉴定出的一组化合物通过抑制其生命周期中的两个关键酶来对抗新型病毒的潜在活性，在这方面没有发表进一步的研究。
