Pyrazole Derivative Containing Naphthalene Moiety: Cytotoxocity (Breast and Cervical Cancer), Antibacterial and Antifungal Studies Using Experimental and Theoretical Tools
- Title
- Pyrazole Derivative Containing Naphthalene Moiety: Cytotoxocity (Breast and Cervical Cancer), Antibacterial and Antifungal Studies Using Experimental and Theoretical Tools
- Creator
- Tabassum S.; Thangaiyan P.; Govindaraju S.; Daniel N.K.; Thomas R.
- Description
- In the present study, the title compound is named 4-((5-hydroxy-3-methyl-1-phenyl-1H-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. 2022 Taylor & Francis Group, LLC.
- Source
- Polycyclic Aromatic Compounds, Vol-43, No. 9, pp. 8544-8561.
- Date
- 2023-01-01
- Publisher
- Taylor and Francis Ltd.
- Subject
- ADME; antibacterial; antifungal; cytotoxicity; FMO; NCI
- Coverage
- Tabassum S., Department of Chemistry, Surana College, Bengaluru, India; Thangaiyan P., Department of Chemistry, St Berchmans College, Changanaserry, India, Department of Mechanical Engineering, University Centre for Research & Development Chandigarh University, Mohali, India; Govindaraju S., Department of Sciences and Humanities, School of Engineering and Technology, CHRIST (Deemed to Be University), Bengaluru, India; Daniel N.K., Department of Sciences and Humanities, School of Engineering and Technology, CHRIST (Deemed to Be University), Bengaluru, India; Thomas R., Department of Chemistry, St Berchmans College, Changanaserry, India
- Rights
- Restricted Access
- Relation
- ISSN: 10406638
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Tabassum S.; Thangaiyan P.; Govindaraju S.; Daniel N.K.; Thomas R., “Pyrazole Derivative Containing Naphthalene Moiety: Cytotoxocity (Breast and Cervical Cancer), Antibacterial and Antifungal Studies Using Experimental and Theoretical Tools,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 26, 2025, https://archives.christuniversity.in/items/show/14690.