Design, Synthesis, Characterization, Biological Evaluation and Docking Studies of Momo and Dichloro Aniline Derivatives

Purpose: In many hospitals worldwide, bacterial infections brought on by resistant strains are wreaking havoc.Due to the bacterial resistance, it is required to search newer anti-bacterial drugs or molecules. Methods:In the current study, we aimed to develop aniline derivatives followed by their in vitro anti-bacterial and in silico studies.The PDB id of E. coli protein used is 2Y2T.The docking was done using Glide and Auto dock tools and comparative analysis was done.Results: Out of all the 21 synthesized derivatives, compounds 12e were found to be most active, which is confirmed by both in silico as well as anti-bacterial study.Docking studies using Glide show that in most potent compound 2e, the hydroxyl group of coumarin moiety forms H-bond with GLN 94 in binding pocket.The hydrophobic interactions are shown by TRP95, ILE 6, PHE 8 and PRO 97 while Polar interactions are shown by THR10, ASN 9, THR 11, THR 7, GLN 93.Similarly, Auto dock studies show that in compound 2e, chloride of dichloro aniline moiety forms pi-alkyl bond with PRO 97 and pi-pi stacking with PHE.Nitrogen atoms of NH-C=O bridge forms conventional H-bond with ILE 6, GLN 93 and GLN 5 while hydroxy group of coumarin forms conventional H-bond with SER 3. Conclusion:Both in vitro and in silico tests revealed that all of the compounds had good to moderate antibacterial activity and resembled lead.As a result, there is a correlation between in-silico and in vitro research.