Structural, electronic, spectroscopic and molecular docking analysis of novel hetero oxetane ring compound

[Display omitted] •Physicochemical properties were analyzed using DFT simulations for the compound 1-[4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]trimethylene oxide-3-[methoxy-2,2-dimethyloxan-4-yl]carbamate.•Molecular docking studies were performed to study protein–ligand interactions of the reported compound and NS3 helicase of zika virus (PDB ID: 5K8U).•Pharmacological studies resulted in the investigation of structure and biological activity relationship of the reported compound by revealing information about lipophilicity, Dipole moment, molar refractivity, solubility etc.•The results revealed reported compound has better physicochemical properties and high inhibitory constant as compared to Novobiocin. The incorporation of oxetane ring in different drugs such as drugs for anaplastic lymphoma kinase, Alzheimer’s disease, diabetes, cancer, etc. resulted in more efficient compounds. Thus, in this study coumarin core of Novobiocin has been replaced by oxetane ring and its molecular geometric analysis, structural, spectroscopic and physicochemical studies have been done. The study focuses on the wholesome investigation of theoretical parameters of the novel compound (referred as compound OC). Density Functional Theory was applied to estimate quantum chemical properties involving HOMO-LUMO, molecular electrostatic potential surface analysis, non-linear optical properties, etc. In non-linear optical property analysis of compound OC resulted 30.12 times greater first hyper-polarizability as compared to urea. The obtained geometrical results of compound OC showed good agreement on comparison with geometrical data of Novobiocin. Since, Novobiocin inhibits zika virus, therefore molecular docking study was conducted to understand the interactions between compound OC and NS3 helicase of zika virus (PDB ID: 5K8U). Docking results revealed that compound OC have high inhibitory constant and it possess anti-inflammatory properties. Additionally, ADMET analysis resulted that compound OC has good synthetic feasibility and has good response to biological environment.