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

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

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

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.

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.

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.