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.