5-Nitroimidazole derivatives have been focused in the past decades due to their remarkable biological and pharmacological activities.Ornidazole is a 5-nitroimidazole derivative drug which has antimicrobial action. It is used in the treatment of protozoal infections, and also in the treatment of amebiasis, giardiasis, trichomoniasis and prophylaxis of anaerobic bacterial infections. This study presents DFT study on bio-active Nitro heterocyclic compounds -orinadazole and with modified orinadazole. For the compounds, initial geometry optimizations were carried out with DFT. The lowest energy conformations of the compounds obtained by the Density Functional Theory [DFT] method by employing Becke’s three-parameter hybrid functional [B3LYP] and 6-311++G [d,p] basis set. In this study, physicochemical, pharmacological and pharmacokinetic properties in addition to bioavailability of ornidazole and its derivatives are discussed. Ornidazole and its derivatives were subjected to Molinspiration, Molsoft and Osiris programs to predict their molecular properties that are important for drug candidates. Subsequently, all of them were docked into the active sites of proteins namely 1ucf [Anti-Parkinson protein], 3k21 and 4wvd [Anti-Parasitic protein], 4e9u [Anti-Infective protein], 3hj3 [Anti-protozoal protein], 1jk2 and 3wx4 [Anti-Bacterial protein] were considered in antimicrobial studies of Ornidazole and its derivatives. Since all compounds fulfilled the criteria for good membrane permeability, oral bioavailability, low toxicity and the potential inhibitory activities towards all protein and their antimicrobial activity has been tested. The present work deals with the insilico docking studies of all target proteins inhibitors with ornidazole and its derivatives. The insilico docking studies were carried out using AutoDock Vina 1.1.2 program. The docking energy of fluro-ornidazole with 4e9u shows binding energy -5.6 kcal/mol whereas ornidazole shows binding energy -5.3 kcal/mol. Fluro-ornidazole with 3hj3 shows binding energy -5.8 kcal/mol whereas ornidazole shows binding energy -5.1 kcal/mol. These results clearly indicate that the fluro-ornidazole has similar or higher binding sites and interactions with all the proteins compared to the standard drug ornidazole.