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Bioactive Terpenes and Their Derivatives as Potential SARS-CoV-2 Proteases Inhibitors from Molecular Modeling Studies
Biomolecules ( IF 5.5 ) Pub Date : 2021-01-07 , DOI: 10.3390/biom11010074 Lúcio Ricardo Leite Diniz , Yunierkis Perez-Castillo , Hatem A. Elshabrawy , Carlos da Silva Maia Bezerra Filho , Damião Pergentino de Sousa
Biomolecules ( IF 5.5 ) Pub Date : 2021-01-07 , DOI: 10.3390/biom11010074 Lúcio Ricardo Leite Diniz , Yunierkis Perez-Castillo , Hatem A. Elshabrawy , Carlos da Silva Maia Bezerra Filho , Damião Pergentino de Sousa
The coronavirus disease 2019 (COVID-19) pandemic is caused by a novel coronavirus; the Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Millions of cases and deaths to date have resulted in a global challenge for healthcare systems. COVID-19 has a high mortality rate, especially in elderly individuals with pre-existing chronic comorbidities. There are currently no effective therapeutic approaches for the prevention and treatment of COVID-19. Therefore, the identification of effective therapeutics is a necessity. Terpenes are the largest class of natural products that could serve as a source of new drugs or as prototypes for the development of effective pharmacotherapeutic agents. In the present study, we discuss the antiviral activity of these natural products and we perform simulations against the Mpro and PLpro enzymes of SARS-CoV-2. Our results strongly suggest the potential of these compounds against human coronaviruses, including SARS-CoV-2.
中文翻译:
生物活性萜及其衍生物作为潜在SARS-CoV-2蛋白酶抑制剂的分子模拟研究
2019年冠状病毒病(COVID-19)大流行是由新型冠状病毒引起的; 严重急性呼吸系统综合症冠状病毒2(SARS-CoV-2)。迄今为止,数以百万计的病例和死亡已导致医疗保健系统面临全球挑战。COVID-19的死亡率很高,尤其是在患有慢性合并症的老年人中。当前尚无有效的预防和治疗COVID-19的治疗方法。因此,确定有效的治疗方法是必要的。萜烯是最大的天然产品类别,可以用作新药的来源或作为开发有效药物治疗剂的原型。在本研究中,我们讨论了这些天然产物的抗病毒活性,并针对M pro进行了模拟和PL亲SARS-CoV的-2的酶。我们的结果强烈暗示了这些化合物针对包括SARS-CoV-2在内的人类冠状病毒的潜力。
更新日期:2021-01-07
中文翻译:
生物活性萜及其衍生物作为潜在SARS-CoV-2蛋白酶抑制剂的分子模拟研究
2019年冠状病毒病(COVID-19)大流行是由新型冠状病毒引起的; 严重急性呼吸系统综合症冠状病毒2(SARS-CoV-2)。迄今为止,数以百万计的病例和死亡已导致医疗保健系统面临全球挑战。COVID-19的死亡率很高,尤其是在患有慢性合并症的老年人中。当前尚无有效的预防和治疗COVID-19的治疗方法。因此,确定有效的治疗方法是必要的。萜烯是最大的天然产品类别,可以用作新药的来源或作为开发有效药物治疗剂的原型。在本研究中,我们讨论了这些天然产物的抗病毒活性,并针对M pro进行了模拟和PL亲SARS-CoV的-2的酶。我们的结果强烈暗示了这些化合物针对包括SARS-CoV-2在内的人类冠状病毒的潜力。