ascivd 11 Name aban | Reva: 1 Dosember amo | Accept! 25 Dssembet 20 awriene WILEY Synthesis, spectral, crystal structure, drug-likeness, in silico, and in vitro biological screening of halogen [Cl, Br] substituted N-phenylbenzo[g]indazole derivatives as antimicrobial agents Murugavel Saminathan' =| Mohan Raj Jayakumar' | Ravikumar Chandrasekaran” | Ranganathan Raja’ | Jaabil Georg: Ponnuswamy Alagusundaram* "partment of Physics, Thantbal Periyar Goveenment toate of Technolgy SE Yelle. naa ‘The N-phenylbenzo|glindazole derivatives, 3-(4-chlorophenyl)-3.34.4.5tetrahydro- ;epactment of Physi, Thanthal Pec |Nephenylbenzolglindazole-2-carbothioamide (4CLPBIC), 34-bromophenyl)-3,- Bane cen apo oleae 3a4,5-tetrahydro-N-phenylbenzo(glindazole-2-catbothioamide (4BRPBIC), and Vellore, I carbothioa deta (ee fasnals (IEE 3.(-bromophenyl)-3,3a,4,5-tetrahydro-N-phenylbenzo[g]indazole- Deemed o be Universiy, Madurai mide (3BRPBIC), were synthesized by the one-pot green amalgamation of Campus, Svapangl tnd solvent-free granulating methodology procedure at room temperature. The Tae ACAD ints COSY synthesized crystals were characterized by single-crystal X-ray diffraction (SC- Schoo! of Chemistry, Madurai Kamara ean te XRD), FMR, FT-Raman, NMR, and UV-Vis techniques. The molecular geom: etties from XRD experimental values of synthesized compounds 4CLPBIC Magid Balepiaoneaot 4BRPBIC, and 3BRPBIC in the ground state are compared theoretically by Dhvsee Than Pevar Government | applying the density fumetional theory (DFT), a method with the Institute of Technology, Vellore, Tamil B3LYP/6-311G(d,p) basis set using Gaussian 09 software. The vibrational ai lone assignments of the synthesized compounds were studied based on potential energy distribution (PED) by the VEDA4 program. The scaled DFT/ B3LYP/6-311G(d,p) results show the best agreement with the experimental values. Computational 'H and "C NMR were acquired by utilizing gauge: independent atomic orbital (GIAO) procedure, and chemical shift results are in good agreement with the experimental values. A web-based theoretic investigation was performed to understand the drugclikeness and ADMET Fail smurugavsl27ege properties of the compounds, Molecular docking studies were carried out against bacterial cholesterol inhibitor block and inhibitor of lanosterol-14o- emethylase CYPS1 used in the treatment of topical and systemic mycoses in fungal to understand the inhibitory activity of synthesized compounds. The synthesized molecules were also tested for antibacterial and antifungal activities. ‘cnc he 0 23 inl ee 38t Pae st on Wie Perot Tt 1. 6, RAUIKUITT PT ical Thanth eve seat = 632 002.