ABSTRACT:
The molecular docking studies were performed on imidazo[2,1-b]-1,3,4thiadiazole derivatives using HVR protein. The compounds RUS-06, RUS-05, RUS-02, RUS-01, and RUS-07 were found to show best docking scores towards HVR protein (HIV protease receptor) indicating that these compounds may be screened for in vivo anti-HIV activity. The results showed that amongst the tested compounds with RUS-06 [dock score -117.41 and hydrogen bond energy -2.12 KJ] chloro (-Cl) substitution at 4th position of benzyl ring at 2nd position of imidazo[2,1-b]-1,3,4thiadiazole ring and nitro (-NO2) substitution on 4th position of the phenyl ring at 6th position of imidazo[2,1-b]-1,3,4thiadiazole ring was found to have the highest affinity for HVR protein. It is concluded that when R and R1 substituent’s are electron withdrawing groups(-Cl,-NO2) those compounds (RUS-06,RUS-05) were found to possess greater affinity for HVR protein compared to compounds (RUS-01,RUS-02) which contain R/R1 substituted with electron withdrawing groups(-NO2,Cl). The compounds (RUS-03, RUS-11, RUS-12) with R and R1 substituted with electron releasing groups (-CH3,-OCH3) were found to have least affinity for HVR protein. Further studies are required to establish their exact mechanism of action. Where, R= H, Cl, CH3; R1= Cl, NO2, CH3