基于文献分析和分子对接法探讨化橘红防治新型冠状病毒肺炎（COVID-19）的前景

目的探讨化橘红防治新型冠状病毒肺炎(COVID-19)的前景,为化橘红的临床应用提供依据。方法通过文献查阅,对化橘红及其主要化学成分在祛痰、抗急性肺损伤、抗炎、抗肺纤维化、镇咳、抗氧化、抗肝损伤和抗肾损伤等方面的药理作用进行分析,并通过中药系统药理学平台(TCMSP)和查阅文献检索化橘红的化学成分,将各化学成分与血管紧张素转化酶Ⅱ(ACE2)、3CL水解酶(Mpro)、木瓜样蛋白酶(PLP)和树突状细胞特异性细胞间黏附分子-3结合非整合素因子(DC-SIGN)进行分子对接,预测其在抑制新型冠状病毒(SARS-Co V-2)病毒感染和复制方面的潜在活性。结果文献分析结果表明,化橘红及其主要化学成分具有祛痰、抗急性肺损伤、抗炎、抗肺纤维化、镇咳、抗氧化、抗肝损伤和抗肾损伤等多方面药理活性;分子对接结果表明,柚皮苷(naringin)、新橙皮苷(neohesperdin)、野漆树苷(rhoifolin)、枸橘苷(poncirin)和西托糖苷(sitogluside)与ACE2、MPro、PLP和DC-SIGN均具有较强的结合力,具有抑制SARS-CoV-2病毒感染宿主细胞和自我复制的潜在活性...

Discussion and prediction of application prospects of Citri Grandis Exocarpium on COVID-19 based on literature analysis and molecular docking

Objective The present study aims to explore the application prospects of Citri Grandis Exocarpium for protecting against novel coronavirus pneumonia (COVID-19). Methods The pharmacological effects, including expectorant, anti-acute lung injury, anti-inflammatory, anti-pulmonary fibrosis, relieving cough, anti-oxidation, anti-liver injury, anti-kidney injury effects and etc, of both Citri Grandis Exocarpium and its main chemical constituents were analyzed through literature review. The constituents of Citri Grandis Exocarpium were collected by using traditional Chinese medicine systems pharmacology (TCMSP) database and literature searching. The molecular docking study was performed to evaluate the binding ability between the chemical constituents and angiotensin converting enzyme 2 (ACE2), 3C-like main protease (Mpro), papain-like protease (PLP), and dendritic cell-specific ICAM-3-grabbing nonintegrin (DC-SIGN) to predict its potential activity in inhibiting the infection and replication of SARS-CoV-2 virus. Results The literature review indicated that Citri Grandis Exocarpium possesses expectorant, anti-acute lung injury, anti-inflammatory, anti-pulmonary fibrosis, relieving cough, anti-oxidation, anti-liver injury, anti-kidney injury effects, and so on. Molecular docking results indicated that naringin, neohesperdin, rhoifolin, poncirin, and sitogluside were the main active flavonoids due to showing strong interactions with ACE2, MPro, PLP and DC-SIGN with potential activity in inhibiting the infection and replication of SARS-CoV-2 virus. Conclusion Citri Grandis Exocarpium may probably delay the progression of COVID-19 through a variety of pharmacological activities and the inhibition of the infection and replication of SARS-CoV-2 due to targeting ACE2, MPro, PLP, and DC-SIGN, reminding that Citri Grandis Exocarpium may possess a potential capacity to protect against COVID-19.