分子对接技术筛选沉香中抗新型冠状病毒活性成分

从沉香中筛选潜在的抗新型冠状病毒活性成分，指导以沉香小分子作为SARS-CoV-2潜在阻断剂和抑制剂药物的研发。根据沉香已知的化学成分，采用分子对接的方法，以血管紧张素转化酶-2(ACE2)、SARS-CoV-2的3CL水解酶(3CLpro)为靶标，通过结合打分值以及与靶蛋白受体的相互作用模式，获得沉香中具有潜在抗SARS-CoV-2活性的化学成分。分子对接结果表明:共有6种化学成分可作为ACE2结合阻断剂，有4种化学成分可作为3CLpro抑制剂，且均为2-(2-苯乙基)色酮类化合物；主要作用方式为氢键、疏水、π-π共轭作用力，其中5, 6, 7, 8-四羟基-2-(3-羟基-4-甲氧基苯乙基)-5, 6, 7, 8-四氢-4H-色原烯与靶标蛋白形成的氢键数目最多，分子对接效果最优。基于分子对接的虚拟筛选方法可快速筛选沉香中潜在的抗新型冠状病毒活性成分，其中5, 6, 7, 8-四羟基-2-(3-羟基-4-甲氧基苯乙基)-5, 6, 7, 8-四氢-4H-色原烯可优选作为后续抗SARS-CoV-2药物的研究。研究结果可指导以沉香小分子为前体的COVID-19的新药研发。

Virtual Screening of Active Anti-SARS-CoV-2 Components from Aquilaria sinensis (Lour.) Spreng. with the Molecular Docking Technology

To screen the potential active anti-SARS-CoV-2 components of Aquilaria sinensis (Lour.) Spreng. with the molecular docking technology and guide the discovery of drugs from small molecules of A. sinensis (Lour.) Spreng. as a potential blocker and inhibitor of SARS-COV-2, small molecules of A. sinensis were collected and docked with angiotensin converting enzyme 2 (ACE2) and SARS-CoV-2 3CL hydrolase (3CLpro) respectively. The screening results were optimized by combining the Glide Score with the interaction mode between the compounds and the targeting receptor protein, and then the small molecular compounds of A. sinensis which had the potential anti-SARS-CoV-2 activity were obtained. The molecular docking results showed that there were 6 components that could be used as ACE2 binding blockers and 4 components that could be used as 3CLpro inhibitors, all of which were 2- (2-phenylethyl) chromone compounds. The main modes of action were hydrogen bond, hydrophobe and π-π conjugate interaction. Among them, 5, 6, 7, 8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl) -5, 6, 7, 8-tetrahydro-4H-chromen-4-one formed the most hydrogen bonds with the target protein and had the best molecular docking effect. The virtual screening method based on molecular docking can quickly screen the active anti- SARS-CoV-2 ingredient in A. sinensis, among which priority can be given to 5, 6, 7, 8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl)-5, 6, 7, 8-tetrahydro-4H-chromen-4-one, for further discovery of new anti-COVID-19 drugs.