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Targeting SARS-CoV-2 RBD Interface: a Supervised Computational Data-Driven Approach to Identify Potential Modulators.
ChemMedChem ( IF 3.4 ) Pub Date : 2020-07-23 , DOI: 10.1002/cmdc.202000259
Maria Rita Gulotta 1, 2 , Jessica Lombino 1, 2 , Ugo Perricone 1 , Giada De Simone 1 , Nedra Mekni 1 , Maria De Rosa 1 , Patrizia Diana 2 , Alessandro Padova 1
Affiliation  

Coronavirus disease 2019 (COVID‐19) has spread out as a pandemic threat affecting over 2 million people. The infectious process initiates via binding of SARS‐CoV‐2 Spike (S) glycoprotein to host angiotensin‐converting enzyme 2 (ACE2). The interaction is mediated by the receptor‐binding domain (RBD) of S glycoprotein, promoting host receptor recognition and binding to ACE2 peptidase domain (PD), thus representing a promising target for therapeutic intervention. Herein, we present a computational study aimed at identifying small molecules potentially able to target RBD. Although targeting PPI remains a challenge in drug discovery, our investigation highlights that interaction between SARS‐CoV‐2 RBD and ACE2 PD might be prone to small molecule modulation, due to the hydrophilic nature of the bi‐molecular recognition process and the presence of druggable hot spots. The fundamental objective is to identify, and provide to the international scientific community, hit molecules potentially suitable to enter the drug discovery process, preclinical validation and development.

中文翻译:

针对 SARS-CoV-2 RBD 接口:一种用于识别潜在调制器的监督计算数据驱动方法。

2019 年冠状病毒病 (COVID-19) 已成为影响超过 200 万人的大流行威胁。感染过程通过 SARS-CoV-2 刺突 (S) 糖蛋白与宿主血管紧张素转换酶 2 (ACE2) 的结合而启动。这种相互作用由 S 糖蛋白的受体结合域 (RBD) 介导,促进宿主受体识别和与 ACE2 肽酶域 (PD) 的结合,因此代表了治疗干预的有希望的目标。在此,我们提出了一项旨在识别可能靶向 RBD 的小分子的计算研究。尽管靶向 PPI 仍然是药物发现中的一个挑战,但我们的研究强调,SARS-CoV-2 RBD 和 ACE2 PD 之间的相互作用可能容易受到小分子调节,由于双分子识别过程的亲水性和药物热点的存在。基本目标是确定并向国际科学界提供可能适合进入药物发现过程、临床前验证和开发的命中分子。
更新日期:2020-07-23
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