In-Silico Search Analysis of Potential Inhibitors for 3-Chymotrypsin-Like Protease Of Sars-Cov-2 (Covid-19).

Nasimah Rahim; Siti Zalita Talib; Nur Ainun Mokhtar; Nurulbahiyah Ahmad Khairudin; Ragheed Hussam Yousif

doi:10.37934/jrnn.4.1.4956

Authors

Nasimah Rahim Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, 54100, Kuala Lumpur
Siti Zalita Talib Pusat Pengurusan Makmal Universiti Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, 54100, Kuala Lumpur
Nur Ainun Mokhtar Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, 54100, Kuala Lumpur
Nurulbahiyah Ahmad Khairudin Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, 54100, Kuala Lumpur
Ragheed Hussam Yousif Al-Farahidi University, College of Medical Technology Baghdad, Iraq

DOI:

https://doi.org/10.37934/jrnn.4.1.4956

Keywords:

COVID19, molecular docking, 3CLPRO

Abstract

In this study, three commercial drugs, Imatinib, Nilotinib and Dexamethasone were docked against 3 Chymotrypsin-like Protease or the 3CLPRO of the Severe Acute Respiratory Syndrome (SARS-CoV-2) of coronavirus COVID-19 using the program Auto dock Vina. The protein and the ligands were downloaded from the Protein Data Bank and Pub Chem, respectively. The docked conformations were analysed in terms of the molecular interactions such as hydrogen bonds and hydrophobic interactions. The best drug with the lowest binding energy was Nilotinib with -9.5 kcal/mol followed by Imatinib -9.1 kcal/mol. The objective of this study is to investigate the effectiveness of the three commercial drugs against the protein 3CLPRO.