Molecular Docking Study of Novel Imidazo[2,1-b]-1,3,4 thiadiazole derivatives

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 4^th position of benzyl ring at 2^nd position of imidazo[2,1-b]-1,3,4thiadiazole ring and nitro (−NO₂) substitution on 4^th position of the phenyl ring at 6^th 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.