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https://doi.org/10.5562/cca4128

3D-QSAR, Molecular Docking and ADMET Studies of Benzothiadiazinonedioxides-Triazole Derivatives Against Carbonic Anhydrase-XII

Abdelkader Naouri ; Technical Platform of Physico-Chemical Analysis PTAPC-Djelfa-CRAPC, Djelfa, Algeria *
Oussama Abderrahmane Boudinar ; University of Dr Yahia Fares, Faculty of Technology, Laboratory of Materials and Environment, Urban Center, Medea, Algeria
Mokhtar Fodili ; University of Djelfa, Organic Chemistry and Naturel Substances Laboratory, Djelfa, Algeria

* Dopisni autor.

Sažetak

A series of novel 2H-benzo[e][1,2,4]thiadiazin-3(4H)-one-1,1-dioxides(BTDs) as hCA XII inhibitors with remarkable activities have been reported recently. In this study, a three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking, ADMET and drug-likeness analyses were conducted on the reported BTDs to gain deeper insight into the key pharmacological features of hCA XII inhibitors and identify new potential compounds. The constructed 3D-QSAR models demonstrated reliable predictability with satisfactory validation parameters. Including Q2 = 0.660, R2 = 0.957 and R2pred = 0.701 in CoMFA model, and Q2 = 0.685, R2 = 0.969 with R2pred = 0.829 in CoMSIA model. Molecular docking provides further insights into the binding modes of these BTDs with the CA XII protein. The results indicated that key residues Thr199, Thr200, Gln92, Asn62 and Leu198 could interact with BTDs by hydrogen bonds or hydrophobic interactions, which might be significant for the activity. The information obtained will be very helpful for designing new derivatives with high anti-hCA XII activity.

Ključne riječi

3D-QSAR; CoMFA; CoMSIA; molecular docking; drug design; carbonic anhydrase

Hrčak ID:

329459

URI

https://hrcak.srce.hr/329459

Datum izdavanja:

2.2.2025.

Posjeta: 0 *