Replication Data for: Analyzing of a serie of ligand against malaria using Molecular docking, Molecular Quantum Similarity and reactivity indices whitin Density Functional Theory framework

Molecular docking is a vital component in malaria drug discovery, essential for understanding interactions between potential drugs and target proteins of Plasmodium parasites. The study investigates various compounds' docking interactions, emphasizing the importance of stabilizing the active site in designing effective and selective drugs. Compound-specific interactions with residues are highlighted. Stabilizing the active site is crucial for designing drugs specific to target proteins. Inhibition of target protein function disrupts the malaria parasite life cycle. Quantum Similarity Analysis using Overlap and Coulomb operators identifies electronic similarities. The quantum similarity outcomes present quantum similarity values, guiding subsequent chemical reactivity analysis. Global reactivity indices (chemical potential, hardness, softness, electrophilicity) aid in drug design. These indices showcase compound-specific indices, emphasizing the importance of stability and electrophilicity. Fukui functions visualize regions for stabilization and offering insights for potential malaria treatment. Stabilizing interactions in the active site enhance drug-target binding affinity. Understanding electrophilicity at the active site is crucial for drug design and selectivity. Rational manipulation of electrophilic interactions can lead to the development of potent and selective drugs for malaria. In this sense, the combination of molecular docking, quantum similarity analysis, and chemical reactivity indices provides a comprehensive approach to malaria drug discovery. The study identifies potential lead compounds, emphasizes the importance of stabilizing the active site, and sheds light on electronic considerations critical for designing effective and resistant-resistant drugs. The Fukui functions offer valuable insights into regions susceptible to -H bond formation, making them promising candidates for malaria treatment.

分子对接（Molecular docking）是抗疟药物研发中的关键组成部分，对于解析潜在药物与疟原虫（Plasmodium）靶标蛋白之间的相互作用至关重要。本研究针对多种化合物的对接相互作用展开探究，重点强调了在设计高效且具有选择性的药物时，稳定靶标蛋白活性位点的重要性。研究着重凸显了化合物与靶标蛋白残基之间的特异性相互作用。稳定活性位点对于研发靶向特异性靶标蛋白的药物而言至关重要。抑制靶标蛋白的功能可阻断疟原虫的生命周期。采用重叠算子与库仑算子的量子相似性分析（Quantum Similarity Analysis）可识别化合物间的电子结构相似性。量子相似性分析的输出结果包含量子相似性数值，可为后续的化学反应性分析提供指导。全局反应性指数（包括化学势、硬度、软度和亲电性）可为药物研发提供辅助支持。此类指数可体现化合物特异性的反应性参数，进一步凸显了结构稳定性与亲电性在药物研发中的关键意义。福井函数（Fukui functions）可可视化出适合进行稳定化作用的区域，为抗疟治疗的潜在研究方向提供见解。活性位点内的稳定化相互作用可提升药物与靶标蛋白的结合亲和力。解析活性位点处的亲电性特征，对于药物研发与选择性设计至关重要。合理调控亲电性相互作用，有望开发出高效且具有选择性的抗疟药物。综上，将分子对接、量子相似性分析与化学反应性指数相结合，可为抗疟药物研发提供一套全面的研究策略。本研究筛选出潜在的先导化合物，再次强调了稳定活性位点的重要性，并为设计高效且具有耐药性的药物提供了电子层面的关键考量依据。福井函数可揭示易形成氢键的区域，为抗疟治疗提供了极具潜力的研究方向。