Evaluation of anti-tuberculosis activity of some oxotitanium(IV) Schiff base complexes; molecular docking, dynamics simu
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Evaluation of anti‑tuberculosis activity of some oxotitanium(IV) Schiff base complexes; molecular docking, dynamics simulation and ADMET studies Monir Uzzaman1 · Md. Junaid2 · Mohammad Nasir Uddin1 Received: 22 December 2019 / Accepted: 30 March 2020 © Springer Nature Switzerland AG 2020
Abstract Schiff base and their metal complexes have a wide range of chemical, biological, and medicinal applications including tuberculosis. Multi-drug resistant and extensively drug-resistant tuberculosis indicating the importance of new potent agent for tuberculosis. Herein, we report the optimization of some bis-unsymmetric dibasic tetradentate N2O2 oxotitanium (IV) Schiff base complexes based on density functional theory. All the compounds were optimized at B3LYP/631G (d) level of theory. Frontier molecular orbital features, thermodynamic properties, dipole moment, electrostatic potential were investigated. All the compounds were subjected for molecular docking against beta-lactamase (BlaC) protein (3ZHH) to search binding affinity, binding mode(s). Molecular dynamics simulation was performed for the best bounded complex (C3) to observe the stability of protein-drug complexes. It was observed that all compounds were thermodynamically stable, while the addition of metal oxide increases thethermochemical stability, dipole moment, and chemical softness. Molecular docking and non-bonding interactions result disclosed the significant binding and interactions of some compounds with the receptor protein. ADMET calculations suggesting, all the compounds are non-carcinogenic and safe for biological use. Finally, this study may be helpful to design of new anti-tuberculosis agent.
* Monir Uzzaman, [email protected] | 1Department of Chemistry, University of Chittagong, Chittagong 4331, Bangladesh. 2Molecular Modeling Drug‑Design and Discovery Laboratory, Pharmacology Research Division, Bangladesh Council of Scientific and Industrial Research, Chattogram 4220, Bangladesh. SN Applied Sciences
(2020) 2:880
| https://doi.org/10.1007/s42452-020-2644-0
Vol.:(0123456789)
Research Article
SN Applied Sciences
(2020) 2:880
| https://doi.org/10.1007/s42452-020-2644-0
Graphic abstract
Keywords Tuberculosis · Schiff base · Molecular docking · Molecular dynamics · ADMET
1 Introduction Mycobacterium tuberculosis (MTB) is a type of pathogenic bacteria as resulting the infectious diseases of tuberculosis (TB) in human [1]. Multidrug-resistant (MDR) and extensively drug resistant (XDR) TB are threatening the treatment of TB [2, 3]. Though different anti-tuberculosis drugs are available in the market, MDR-TB and XDR-TB indicating the importance of the discovery of new drugs against TB [3–5]. Due to the simple synthesis method, coordination variety, catalytic, medicinal and biological applications Schiff base ligands and their metal complexes achieved much attention [6]. Many of the Schiff base metal complexes act as antifungal, antibacterial [7], antiviral [8], herbicidal [9], analgesic [10], anti-inflammation [11, 12], antioxidant [
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