Facultad de Medicina Mexicali, Universidad Autónoma de Baja California, Mexicali, BC, México.
Bioorg Med Chem. 2021 Mar 1;33:116040. doi: 10.1016/j.bmc.2021.116040. Epub 2021 Jan 23.
The COVID-19 pandemic continues without specific treatment. In this study it is proposed compounds that can be developed as adjuvant / complementary drugs against COVID-19. Through a search for molecular docking, for the development of a new drug using pharmacological compounds targeting the b1 region in neuropilin-1 (NRP1), which is important for the interaction with the S1 region of the S-Protein of SARS-CoV-2, to slow down the infection process of this virus. A molecular docking was performed using almost 500,000 compounds targeted to interact in the region between amino acids (Thr316, Asp320, Ser346, Thr349, and Tyr353) in NRP1 to determine compounds able to hinder the interaction with the S1 region in the S-Protein. In this study, ten compounds are proposed as potential inhibitors between S1 region in the S-Protein of SARS-CoV-2 with the b1 region in NRP1, to develop a new adjuvant / complementary drug against COVID-19, and to hinder the interaction between SARS-CoV-2 and human cells, with a high probability to be safe in humans, validated by web servers for prediction of ADME and toxicity (PreADMET).
针对 COVID-19 的治疗方法尚未明确，目前仍在研究中。本研究旨在寻找可开发成 COVID-19 辅助/补充药物的化合物。通过对分子对接的搜索，我们发现针对神经纤毛蛋白-1（NRP1）b1 区域的药理学化合物（NRP1 中与 SARS-CoV-2 的 S 蛋白的 S1 区域相互作用很重要），可能对减缓该病毒的感染过程有帮助。本研究使用了近 500,000 种化合物进行分子对接，以确定能够阻止 NRP1 中 b1 区域与 S 蛋白的 S1 区域相互作用的化合物。在这项研究中，我们提出了十种化合物，它们可能作为 SARS-CoV-2 的 S 蛋白的 S1 区域与 NRP1 的 b1 区域之间的潜在抑制剂，用于开发针对 COVID-19 的新辅助/补充药物，并阻止 SARS-CoV-2 与人类细胞的相互作用，这些化合物在人类中很可能是安全的，通过 ADME 和毒性预测（PreADMET）的网络服务器进行了验证。
