Modelling of the Cyclic Guanidines as 5 ‐ HT5A Receptor Ligands Using Chemometric Tools

Depression affects over 250 million people worldwide. The 5 ‐ HT5A receptors play a great role in mood-related disorders. The cyclic guanidine derivatives having binding affinities on 5 ‐ HT5A receptors have been quantitatively modelled taking Dragon computed molecular descriptors to formulate the quantitative structure-activity relationship (QSAR) models. These models can capture various parameters such as Moran autocorrelation MATS3m, MATS3v, and MATS4v, BEHp1, Me, and JGI4 responsible for explaining the binding affinity of the studied compounds utilizing combinatorial protocol in multiple linear regression (CP-MLR). These parameters suggested that the substituents of guanidine moiety for these congeners are responsible for the 5 ‐ HT5A receptor antagonism activity.