Odhar Hasanain Abdulhameed, Ahjel Salam Waheed, Albeer Ali A Mohammed Ali, Hashim Ahmed Fadhil, Rayshan Ali Mahmood, Humadi Suhad Sami
Department of pharmacy, Al-Zahrawi University College, Karbala, Iraq.
Bioinformation. 2020 Mar 31;16(3):236-244. doi: 10.6026/97320630016236. eCollection 2020.
Design and development of an effective drug to combat the 2019 novel coronavirus remains a challenge. Therefore, it is of interest to study the binding features of 1615 FDA approved drugs with the recently known 2019-nCoV main protease structure having high sequence homology with that from SARS-CoV. We document the binding features of top 10 drugs with the target protein. We further report that Conivaptan and Azelastine are mainly involved in hydrophobic interactions with active site residues. Both drugs can maintain close proximity to the binding pocket of main protease during simulation. However, these data need further in vitro and in vivo evaluation to repurpose these two drugs against 2019-nCoV.
设计和开发一种有效的药物来对抗2019新型冠状病毒仍然是一项挑战。因此，研究1615种FDA批准药物与最近已知的与SARS-CoV具有高度序列同源性的2019-nCoV主要蛋白酶结构的结合特征具有重要意义。我们记录了排名前十的药物与靶蛋白的结合特征。我们进一步报告说，考尼伐坦和氮卓斯汀主要与活性位点残基发生疏水相互作用。在模拟过程中，这两种药物都能与主要蛋白酶的结合口袋保持紧密接近。然而，这些数据需要进一步的体外和体内评估，以便将这两种药物重新用于对抗2019-nCoV。
