Sinha Prashasti, Yadav Anil Kumar
Department of Physics, School of Physical & Decision Science, Babasaheb Bhimrao Ambedkar University, Lucknow, Uttar Pradesh, India.
J Biomol Struct Dyn. 2023;41(23):14092-14102. doi: 10.1080/07391102.2023.2188426. Epub 2023 Mar 12.
A hit compound was designed using Fragment Based Drug Designing (FBDD) approach, density functional theory (DFT) calculations were performed to find the structural and electronic properties. Additionally, pharmacokinetic properties were studied to understand the biological response of the compound. Docking studies were carried out with the protein structure of VrTMPK and HssTMPK with the reported hit compound. The favored docked complex was further carried to perform MD simulations; the RMSD plot and H-bond analysis was done for 200 ns. Also, MM-PBSA was done to understand the binding energy constituents and stability of the complex. A comparative study of the designed hit compound was done with FDA approved Tecovirimat. As a result, it was found that the reported compound (POX-A)is a potential selective inhibitor for Variola virus. Hence, it can be used to study further and behavior of the compound.Communicated by Ramaswamy H. Sarma.
采用基于片段的药物设计（FBDD）方法设计了一种命中化合物，进行密度泛函理论（DFT）计算以发现其结构和电子性质。此外，还研究了药代动力学性质以了解该化合物的生物学反应。用报道的命中化合物对VrTMPK和HssTMPK的蛋白质结构进行对接研究。对有利的对接复合物进一步进行分子动力学（MD）模拟；进行了200纳秒的均方根偏差（RMSD）图和氢键分析。还进行了MM-PBSA计算以了解复合物的结合能成分和稳定性。将设计的命中化合物与美国食品药品监督管理局（FDA）批准的特考韦瑞进行了对比研究。结果发现，报道的化合物（POX-A）是天花病毒的一种潜在选择性抑制剂。因此，它可用于进一步研究该化合物的行为。由拉马斯瓦米·H·萨尔马传达。
