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In the present study, the title compound is named 4-((5-hydroxy-3-methyl-1-phenyl-1 H -pyrazol-4-yl)(6-methoxynaphthalen-1-yl)methyl)-5-methyl-2-phenyl-1,2-dihydropyrazol-3-one was synthesized, and its antibacterial, antifungal, cytotoxic activity was studied by both experimental and  in silico  methods. The molecular structure was optimized using DFT/B3LYP method with cc-pVDZ as a besis set, and frontier molecular orbital (FMO) studies was used to explain the physiochemical properties of that molecule by the energy of interacting orbitals. NBO describes the intra delocalization of electrons in the molecule, which support the stability of that molecule. Noncovalent interaction (NCI) explains the nonbond interactions present in the molecule. Drug-likeness property of  405 C  have been checked by absorption, distribution, metabolism and excretion (ADME) assay, result shown all the drug-likeness properties in red color region, so we have confirmed this molecule as a drug.  405 C  undergoes antibiotic activity against  P. aeruginosa  organism, antifungal activity against  B. cinerea  and cytotoxicity activity against MCF-7 and HeLa cell when compared to standard drugs.

polycyclic aromatic compounds

Pyrazole Derivative Containing Naphthalene Moiety: Cytotoxocity (Breast and Cervical Cancer), Antibacterial and Antifungal Studies Using Experimental and Theoretical Tools