SARS-CoV-2, the viral particle, is responsible for triggering the 2019 Coronavirus disease outbreak (COVID-19). To tackle this situation, a number of strategies are being devised to either create an antidote, a vaccine, or agents capable of preventing its infection. To enable research on these strategies, numerous target proteins are identified where Spike (S) protein is presumed to be of immense potential. S-protein interacts with human angiotensin-converting-enzyme-2 (ACE2) for cell entry. The key region of S-protein that interacts with ACE2 is a portion of it designated as a receptor-binding domain (RBD), following whereby the viral membrane fuses with the alveolar membrane to enter the human cell. The proposition is to recognize molecules from the bundle of phytochemicals of medicinal plants known to possess antiviral potentials as a lead that could interact and mask RBD, rendering them unavailable to form ACE2 interactions. Such a molecule is called the ‘S-protein blocker’. A total of 110 phytochemicals from Withania somnifera, Asparagus racemosus, Zinziber officinalis, Allium sativum, Curcuma longa and Adhatoda vasica were used in the study, of which Racemoside A, Ashwagandhanolide, Withanoside VI, Withanoside IV and Racemoside C were identified as top five hits using molecular docking. Further, essential Pharmacophore features and their ADMET profiles of these compounds were studied following to which the best three hits were analyzed for their interaction with RBD using Molecular Dynamics (MD) simulation. Binding free energy calculations were performed using MM/GBSA, proving these phytochemicals can serve as S-protein blocker.

病毒颗粒 SARS-CoV-2 是引发 2019 年冠状病毒病爆发 (COVID-19) 的罪魁祸首。为解决这种情况，正在制定多种策略来制造解毒剂、疫苗或能够预防其感染的药剂。为了能够对这些策略进行研究，确定了许多目标蛋白，其中刺突 (S) 蛋白被认为具有巨大的潜力。S 蛋白与人血管紧张素转换酶 2 (ACE2) 相互作用以进入细胞。S 蛋白与 ACE2 相互作用的关键区域是它的一部分，称为受体结合域 (RBD)，随后病毒膜与肺泡膜融合进入人体细胞。该提议是从已知具有抗病毒潜力的药用植物植物化学物质束中识别分子，作为可以相互作用和掩盖 RBD 的先导分子，使它们无法形成 ACE2 相互作用。这种分子被称为“S 蛋白阻断剂”。共有 110 种植物化学物质来自本研究使用睡茄、总状芦笋、生姜、大蒜、姜黄和金银花，其中总状花苷 A、南非醉茄内酯、睡茄苷 VI、睡茄苷 IV 和总花果苷 C 被分子对接鉴定为前五名。此外，还研究了这些化合物的基本药效团特征及其 ADMET 图谱，然后使用分子动力学 (MD) 模拟分析了最佳的三个命中物与 RBD 的相互作用。使用 MM/GBSA 进行了结合自由能计算，证明这些植物化学物质可以用作 S 蛋白阻断剂。