Molecular Docking to Discover Potential Bio-Extract Substitutes for Hydroxychloroquine against COVID-19 and Malaria

Sayed Zafar | Nayak Snehasis

Abstract: The goal of the current study is to find an alternative to hydroxychloroquine that is an antimalarial and has in vitro activity against SARS-CoV-2. The crystal structure of the COVID-19 main protease in complex with an inhibitor N3 (6LU7) was used for molecular docking analysis with hydroxychloroquine and phytochemicals with medicinal properties. The novel corona virus (2019-nCoV), family Coronaviridae, genus Beta coronavirus, is thought to be one of the most dangerous pathogenic RNA viruses that causes severe acute respiratory syndrome and is thought to be a threat to humanity. Our research has led to the discovery of two useful phytochemicals that can be obtained from the annual flowering plant Nigella sativa, which is native to the Indian Subcontinent and West Asia. These phytochemicals, longifolene and thymohydroquinone, are suitable alternatives to hydroxychloroquine in the treatment of malaria and COVID-19.

Keywords: COVID-19, Hydroxychloroquine, Thymohydroquinone, longifolene

Edition: Volume 13 Issue 3, March 2024,

Pages: 1571 - 1578