Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Department of Life Sciences, University of Management and Technology, Lahore, Pakistan.
Curr Drug Discov Technol. 2021;18(3):437-450. doi: 10.2174/1570163817666200312102659.
Chikungunya fever is a challenging threat to human health in various parts of the world nowadays. Many attempts have been made for developing an effective drug against this viral disease and no effective antiviral treatment has been developed to control the spread of the Chikungunya virus (CHIKV) in humans.
This research is aimed at the discovery of potential inhibitors against this virus by employing computational techniques to study the interactions between non-structural proteins of Chikungunya virus and phytochemicals from plants.
Four non-structural proteins were docked with 2035 phytochemicals from various plants. The ligands having binding energies ≥ -8.0 kcal/mol were considered as potential inhibitors for these proteins. ADMET studies were also performed to analyze different pharmacological properties of these docked compounds and to further analyze the reactivity of these phytochemicals against CHIKV, DFT analysis was carried out based on HOMO and LUMO energies.
By analyzing the binding energies, Ki, ADMET properties and band energy gaps, it was observed that 13 phytochemicals passed all the criteria to be a potent inhibitor against CHIKV in humans.
A total of 13 phytochemicals were identified as potent inhibiting candidates, which can be used against the Chikungunya virus.
基孔肯雅热是当今世界许多地区人类健康面临的一项严峻挑战。人们已经尝试了许多方法来开发针对这种病毒的有效药物，但尚未开发出有效的抗病毒治疗方法来控制基孔肯雅病毒（CHIKV）在人类中的传播。
本研究旨在通过采用计算技术研究基孔肯雅病毒的非结构蛋白与植物中植物化学物质之间的相互作用，来发现针对该病毒的潜在抑制剂。
将四种非结构蛋白与来自各种植物的 2035 种植物化学物质对接。将结合能≥-8.0 kcal/mol 的配体视为这些蛋白的潜在抑制剂。还进行了 ADMET 研究，以分析这些对接化合物的不同药理学特性，并进一步分析这些植物化学物质对 CHIKV 的反应性，根据 HOMO 和 LUMO 能量进行了 DFT 分析。
通过分析结合能、Ki、ADMET 特性和能带能隙，观察到 13 种植物化学物质通过了所有标准，可作为人类针对 CHIKV 的有效抑制剂。
总共鉴定出 13 种具有潜在抑制作用的植物化学物质，可用于对抗基孔肯雅病毒。
