SARS-CoV-2木瓜蛋白酶抑制剂的新药物设计

The 2nd International Electronic Conference on Biomedicines Pub Date : 2023-04-23 DOI:10.3390/ecb2023-14368

E. R. Lopez

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引用次数: 3

摘要

本文报道了SARS-CoV-2木瓜蛋白酶(PL pro)的潜在抑制剂。利用生成式神经网络重新设计的药物分子(PL pro -50)通过氢键与PL pro相互作用，形成盐桥和π - π堆叠，使其成为一种有前途的抗PL pro药物。PL pro -50具有良好的ADMET特性，具有良好的吸收性、高清除率和低毒性。分子动力学分析显示了PL pro -50和PL pro的受体配体复合物的稳定性。有机反合成研究表明，用低成本的原料合成PL pro -50是可行的。应进行进一步研究以确定确定的候选药物是否对治疗COVID-19感染有效。

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De Novo Drug Design of Potential Inhibitors of SARS-CoV-2 Papain-like Protease

: Here, potential inhibitors of the SARS-CoV-2 papain-like protease (PL pro ) are reported. A drug molecule (PL pro -50), designed de novo using generative neural networks, interacts with PL pro via hydrogen bonding, forming a salt bridge, and π – π stacking, making it a promising drug against PL pro . PL pro -50 has an excellent ADMET proﬁle with good absorbability, high clearance, and low toxicity. Molecular dynamics analysis revealed the stability of the receptor–ligand complex of PL pro -50 and PL pro . An organic retrosynthesis study showed the feasibility of PL pro -50 to be synthesized using low-cost starting materials. Further studies should be performed to determine whether the determined drug candidates are efﬁcacious in treating COVID-19 infections.

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The 2nd International Electronic Conference on Biomedicines

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