Molecular Modeling Studies and Synthesis of Isocryptolepine Derivatives as Antimalarial Using Docking, CoMFA, CoMSIA, and HQSAR.

Shourya Pratap, Abhilasha Mittal, Sambit Kumar Parida
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引用次数: 0

Abstract

Background: Our research highlights the synthesis of newer antimalarial compounds using molecular modeling studies.

Objective: The study investigates a series of isocryptolepine derivatives from previous literature, focusing on their biological activities as antimalarial agents.

Methods: Computational methods such as molecular docking and QSAR were employed to gain insights into the interaction between the synthesized compounds and the target enzyme PfDHFR-TS.

Results: Molecular docking studies helped to identify key binding interactions, supporting the design of more effective compounds. Using CoMFA and CoMSIA, the study explored steric, electrostatic, and hydrogen-bonding fields, providing a quantitative structure-activity relationship (QSAR) for 49 compounds.

Conclusion: The CoMFA model yielded strong predictive r² values of 0.971, while the CoMSIA model highlighted the significance of hydrophobic and hydrogen bond interactions. These findings inform the design of novel isocryptolepine derivatives with improved antimalarial activity.

基于对接、CoMFA、CoMSIA和HQSAR的抗疟异cryptolepine衍生物的分子模拟研究和合成
背景:我们的研究重点是利用分子模型研究合成新的抗疟疾化合物。目的:对文献中发现的一系列异cryptolepine衍生物进行研究,重点研究其作为抗疟药物的生物学活性。方法:采用分子对接、QSAR等计算方法,深入了解合成的化合物与靶酶PfDHFR-TS的相互作用。结果:分子对接研究有助于确定关键的结合相互作用,支持设计更有效的化合物。利用CoMFA和CoMSIA对49个化合物进行了立体场、静电场和氢键场的研究,得到了定量构效关系(QSAR)。结论:CoMFA模型的预测r²值为0.971,而CoMSIA模型则突出了疏水和氢键相互作用的重要性。这些发现为设计具有更强抗疟活性的新型异ryptolepine衍生物提供了信息。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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