Molecular Docking Study on Some Isonicotinoyl Hydrazide Derivatives as Potential Inhibitors of COVID-19
Nasser Mohammed Hosny, Yousery Sherif, P Lee, P Hsueh, M Arba, Arfan, A Nuralifah, W Haerunnisah, L Kadidae, A Radwan, M Khalid, H Amer, M Alotaibi, R Lu, X Zhao, J Li, P Niu, B Yang, H Wu, W Wang, H Song, B Huang, N Zhu, Y Bi, X Ma, F Zhan, L Wang, T Hu, H Zhou, Z Hu, W Zhou, L Zhao, J Chen, Y Meng, J Wang, Y Lin, J Yuan, Z Xie, J Ma, W Liu, D Wang, W Xu, E Holmes, G Gao, G Wu, W Chen, W Shi, W Tan, J Cui, F Li, Z Shi, S John, S Tomar, S Stauffer, A Mesecar, D Rao, K Kaymakolu, S Rollas, Synthesis, E Bavin, D Drain, M Seiler, D Seymour, P Buu-Hoi, D Xuong, H Nam, F Binon, R Royer, M Cocco, C Congiu, V Onnis, M Pusceddo, M Schivo, A De Logu, M Abdel-Rhman, M Hussien, H Mahmoud, N Hosny, N Hosny, H Mahmoud, M Abdelrhman, N Hosny, N Hassan, H Mahmoud, M Abdelrhman, N Hosny, N Hassan, H Mahmoud, M Abdel-Rhman, N Hosny, A Shallaby, N Hosny, Pro
Abstract
Coronavirus (COVID-19) is more than a health disaster;it is the greatest challenge that the world confrontsnowadays. There is a race to slow the spread of this disease. Searching for an antiviral agent to stop COVID-19 is an essential demand since there is no approved drug for COVID-19 till now. Molecular docking is a powerful tool in predicting new drugs. In this study, Favpiravir (Avigan), Hydroxychloroquine, and a series of biologically active compounds derived from iso-nicotinoyl hydrazide have been chosen for molecular docking study. Molecular docking was carried out by theMolegro virtual docker program on proteaseenzyme of COVID-19.The results showed that all the studied molecules are located in the active sites of protease after molecular docking. The tested nicotinoyl hydrazide derivatives showed a higher ranking docking score than Favpiravir (Avigan). According to the docking score ranking rearrangement, Hydroxychloroquine comes the third, and Favpiravir comes the last among the tested compounds. N(2-iso-nicotinoyl hydrazine-carbonthioyl)benzamide(2) and the enol form of (E)-N-(1-phenylethylidene)-nicotinohydrazide(7) have shown the highest docking score (123.23 and -123.12 kcal/mol respectively) among the tested compounds. Ligands (2) and (7) are expected to be potential inhibitors of the main protease enzyme of coronavirus.