Next Article in Journal
Quercetin Inhibits Colorectal Cancer Cells Induced-Angiogenesis in Both Colorectal Cancer Cell and Endothelial Cell through Downregulation of VEGF-A/VEGFR2
Previous Article in Journal
Evaluation of Anticonvulsant Activity of Dual COX-2/5-LOX Inhibitor Darbufelon and Its Novel Analogues
Article

Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of Mycobacterium tuberculosis

1
Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang 45363, Indonesia
2
Center for Translational Biomarker Research, Universitas Padjadjaran, Sumedang 45363, Indonesia
3
Department of Pharmaceutical Chemistry, STIKES Mandala Waluya Kendari, Kendari 93231, Indonesia
4
Department of Medicinal Chemistry, Faculty of Pharmacy, Universitas Halu Oleo, Kendari 93132, Indonesia
5
Department of Biomedical Sciences, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia
6
Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Bandung 40116, Indonesia
*
Author to whom correspondence should be addressed.
Academic Editor: Antoni Camins Espuny
Sci. Pharm. 2021, 89(2), 20; https://doi.org/10.3390/scipharm89020020
Received: 26 April 2021 / Revised: 9 May 2021 / Accepted: 10 May 2021 / Published: 20 May 2021
The emergence of multidrug-resistant Mycobacterium tuberculosis (MTB) has become a major problem in treating tuberculosis (TB) and shows the need to develop new and efficient drugs for better TB control. This study aimed to use in silico techniques to discover potential inhibitors to the Enoyl-[acyl-carrier-protein] reductase (InhA), which controls mycobacterial cell wall construction. Initially, 391 quercetin analogs present in the KNApSAck_3D database were selected, filters were sequentially applied by docking-based virtual screening. After recategorizing the variables (bond energy prediction and molecular interaction, including hydrogen bond and hydrophobic bond), compounds C00013874, C00006532, and C00013887 were selected as hit ligands. These compounds showed great hydrophobic contributions, and for each hit ligand, 100 ns of molecular dynamic simulations were performed, and the binding free energy was calculated. C00013874 demonstrated the greatest capacity for the InhA enzyme inhibition with ΔGbind = −148.651 kcal/mol compare to NAD (native ligand) presented a ΔGbind = −87.570 kcal/mol. These data are preliminary studies and might be a suitable candidate for further experimental analysis. View Full-Text
Keywords: virtual screening; dynamic simulation; isoniazid; quercetin; multidrug-resistant tuberculosis virtual screening; dynamic simulation; isoniazid; quercetin; multidrug-resistant tuberculosis
Show Figures

Figure 1

MDPI and ACS Style

Pitaloka, D.A.E.; Ramadhan, D.S.F.; Arfan; Chaidir, L.; Fakih, T.M. Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of Mycobacterium tuberculosis. Sci. Pharm. 2021, 89, 20. https://doi.org/10.3390/scipharm89020020

AMA Style

Pitaloka DAE, Ramadhan DSF, Arfan, Chaidir L, Fakih TM. Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of Mycobacterium tuberculosis. Scientia Pharmaceutica. 2021; 89(2):20. https://doi.org/10.3390/scipharm89020020

Chicago/Turabian Style

Pitaloka, Dian A.E.; Ramadhan, Dwi S.F.; Arfan; Chaidir, Lidya; Fakih, Taufik M. 2021. "Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of Mycobacterium tuberculosis" Sci. Pharm. 89, no. 2: 20. https://doi.org/10.3390/scipharm89020020

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop