Antimalarial evaluation and docking studies of hybrid phenylthiazolyl-1,3,5-triazine derivatives: A novel and potential antifolate lead for Pf-DHFR-TS inhibition

► Novel insight about the indispensible structural requirement for site specific binding. ► Molecules carrying non-bulky substituent preferentially bind on α and β. ► Molecules carrying bulky substituent bind selectively on γ site. ► Good correlations exist between H-bond and in vitro antimalarial activity.