Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative.

Md Minhazul Abedin, Tarun Kumar Pal, Md Najem Uddin, Mohammad Abdul Alim, Md Chanmiya Sheikh, Subrata Paul

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Article in Heliyon, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

6 authors.

Md Minhazul AbedinDepartment of Chemistry, Rajshahi University of Engineering & Technology, 6204, Bangladesh.

Tarun Kumar PalDepartment of Chemistry, Rajshahi University of Engineering & Technology, 6204, Bangladesh.

Md Najem UddinPharmaceutical Sciences Research Division, BCSIR Laboratories (Dhaka), Bangladesh Council of Scientific and Industrial Research (BCSIR), Bangladesh.

Mohammad Abdul AlimDepartment of Chemistry, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh.

Md Chanmiya SheikhDepartment of Chemistry, University of Rajshahi, 6205, Bangladesh.

Subrata PaulDepartment of Chemistry, Rajshahi University of Engineering & Technology, 6204, Bangladesh.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. The foremost objective of this study was to explore the molecular geometry of the aforementioned compound and determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer and antioxidant activities. The molecular structure of this compound was optimized using the B3LYP/6-311G+(d,p) level of theory. The compound was completely characterized utilizing both experimental and DFT approaches. Molecular electrostatic potential, frontier molecular orbitals, Fukui function, drug likeness, and in silico molecular docking analyses of this compound were performed. Wave functional properties such as localized orbital locator, electron localization function and non-covalent interactions were also simulated. The compound was screened for anticancer and antioxidant activities using in vitro technique. The observed FT-IR, UV-Vis, and

Indexed as

AnticancerAntioxidantBioavailable drug candidateExperimental and computational methodsSulfonamide Schiff base

Identifiers

PMID39082025

DOI10.1016/j.heliyon.2024.e34556

PMCPMC11284382

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