Structural Analysis, Molecular Docking and DFT Calculations of Bis(Pyrazolium Picrate) Monohydrate Interaction with Calf Thymus DNA and Microbes

Biologically evaluated Bis(Pyrazolium Picrate) Monohydrate (BPPMH) has been synthesized and crystallized by slow evaporation technique at 27 degrees C. Spectral and structural analyses were used to confirm the formation of the compound. The stability of BPPMH was authenticated by UV-vis spectrophotometric method at different time intervals as well as by HOMO-LUMO band gap analysis. Optimised geometry was used to correlate the structural confirmation of BPPMH using B3LYP/6311++G(d,p) level of basis set. Antimicrobial screening and its minimum inhibitory concentration has been carried out on Staphylococcus aureus and Aspergillus fumigatus. BPPMH show excellent scavenging activity against DPPH center dot and FRAP radicals and the antioxidant activity was validated from Fukui function calculations. DNA binding analysis confirms the hypochromism through partial intercalation via minor groove binding otherwise called as "Combilexins" and it was confirmed through emission spectral analysis. Molecular electrostatic potential analysis and Fukui functions of BPPMH indicate that there are plenty of nucleophilic, electrophilic and radical centres available for hydrogen bonding with proteins of microbes and nucleic acids of DNA. Hirshfeld surface analysis was helpful to understand inter-and intra-molecular hydrogen bonding and p. p interaction between ctDNA and ligand. Molecular docking was used to identify interaction profiles, the binding energy of microbes and ctDNA. PreADMET supports QSAR of BPPMH.