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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >In silico analysis reveals the anti-malarial potential of quinolinyl chalcone derivatives
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In silico analysis reveals the anti-malarial potential of quinolinyl chalcone derivatives

机译：计算机分析表明，喹啉基查尔酮衍生物具有抗疟疾的潜力

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In this study, the correlation between chemical structures and various parameters such as steric effects and electrostatic interactions to the inhibitory activities of quinolinyl chalcone derivatives is derived to identify the key structural elements required in the rational design of potent and novel anti-malarial compounds. The molecular docking simulations and Comparative Molecular Field Analysis (CoMFA) are carried out on 38 chalcones derivatives using Plasmodium falciparum lactate dehydrogenase (PfLDH) as potential target. Surflex-dock is used to determine the probable binding conformations of all the compounds at the active site of pfLDH and to identify the hydrogen bonding interactions which could be used to alter the inhibitory activities. The CoMFA model has provided statistically significant results with the cross-validated correlation coefficient (q(2)) of .850 and the non-cross-validated correlation coefficient (r(2)) of .912. Standard error of estimation (SEE) is .280 and the optimum number of component is five. The predictive ability of the resultant model is evaluated using a test set comprising of 13 molecules and the predicted r(2) value is .885. The results provide valuable insight for optimization of quinolinyl chalcone derivatives for better anti-malarial therapy.
机译：在这项研究中，推导化学结构与各种参数（如空间效应和静电相互作用对喹啉基查尔酮衍生物的抑制活性）之间的相关性，以确定有效和新颖的抗疟疾化合物合理设计所需的关键结构要素。以恶性疟原虫乳酸脱氢酶（PfLDH）为潜在靶标，对38种查耳酮衍生物进行了分子对接模拟和比较分子场分析（CoMFA）。 Surflex-dock用于确定pfLDH活性位点上所有化合物的可能结合构象，并确定可用于改变抑制活性的氢键相互作用。 CoMFA模型提供了具有统计显着性的结果，交叉验证的相关系数（q（2））为.850，非交叉验证的相关系数（r（2））为.912。估计的标准误差（SEE）为.280，最佳分量数为5。使用包含13个分子的测试集评估所得模型的预测能力，并且预测的r（2）值为.885。该结果为优化喹啉基查尔酮衍生物以获得更好的抗疟疾治疗提供了宝贵的见识。

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