Computational Investigation of Plant-based Bioactive Compounds as Inhibitors against Tuberculosis

Jump To References Section

Authors

  • L. S. Dhivya
     Dr. APJ Kalam Research Lab, Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur – 603203, Kancheepuram, Tamil Nadu ,IN
  • M. K. Mohan Maruga Raja
     Department of Pharmacognosy and Phytochemistry, Parul Institute of Pharmacy and Research, Parul University, Vadodara – 391760, Gujarat ,IN
  • M. K. Kathiravan
     Dr. APJ Kalam Research Lab, Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur – 603203, Kancheepuram, Tamil Nadu ,IN

DOI:

https://doi.org/10.18311/jnr/2022/30194

Keywords:

InhA, Liquirtin, Mycobacterium tuberculosis, Molecular Docking, Terflavin B

Abstract

The objective of the work is to identify a natural origin compound that could have an anti-tubercular effect, thereby preventing the infection in humans using computational approach. Our focus was to find a inhibitor for Enoylacyl carrier reductase enzyme and hence chemically diverse scaffolds from plants origin were selected. Admet parameters were performed for the compounds, and the top nine compounds among 50 compounds were found to be non-carcinogenic. The pharmacological predicted activity (Pa) of few compounds such as 14-Deoxy-11,12 didehydroandrographolide, Terflavin B, and Liquirtin was found to be more active when compared with that of the standard reference. Further more the synthesis of these active compounds derivatives can be investigated theoretical followed by its synthesis and evaluation by in vitro activity against the InhA could be of interest.

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

Downloads

Published

2022-07-30

How to Cite

Dhivya, L. S., Mohan Maruga Raja, M. K., & Kathiravan, M. K. (2022). Computational Investigation of Plant-based Bioactive Compounds as Inhibitors against Tuberculosis. Journal of Natural Remedies, 22(3), 457–471. https://doi.org/10.18311/jnr/2022/30194

Issue

Volume 22, Issue 3, July 2022

Section

Research Articles
Crossref
Scopus
Google Scholar
Europe PMC
Received 2022-05-05
Accepted 2022-06-08
Published 2022-07-30

 

References

Zaman K. Tuberculosis: A global health problem. J Health Popul Nutr. 2010; 28(2):111–3. https://doi.org/10.3329/jhpn.v28i2.4879. PMid:20411672. PMCid:PMC2980871 DOI: https://doi.org/10.3329/jhpn.v28i2.4879

Chandir S, Hussain H, Salahuddin N, Amir M, Ali F, Lotia I, et al. Extrapulmonary tuberculosis: A retrospective review of 194 cases at a tertiary care hospital in Karachi, Pakistan. J Pak Med Assoc. 2010; 60(2):105–9. PMID: 20209695.

Sandhu GK. Tuberculosis: Current situation, challenges and overview of its control programs in India. J Glob Infect Dis. 2011; 3(2):143–50. https://doi.org/10.4103/0974- 777X.81691. PMid:21731301. PMCid:PMC3125027 DOI: https://doi.org/10.4103/0974-777X.81691

Chadha VK. Progress towards millennium development goals for TB control in seven Asian countries. Indian J Tuberc. 2009; 56(1):30–43.PMID: 19402270.

Smith KC, Armitige L, Wanger A. A review of tuberculosis: Reflections on the past, present and future of a global epidemic disease. Expert Rev Anti Infect Ther. 2003; 1(3):483–91. https://doi.org/10.1586/14787210.1.3.483. PMid:15482144 DOI: https://doi.org/10.1586/14787210.1.3.483

Singh MM. XDR-TB--danger ahead. Indian J Tuberc. 2007; 54(1):1–2. PMID: 17455416.

Gupta R, Thakur B, Singh P, Singh HB, Sharma VD, Katoch VM, et al. Anti-tuberculosis activity of selected medicinal plants against multi-drug resistant Mycobacterium tuberculosis isolates. Indian J Med Res. 2010; 131:809–13.PMID: 20571171.

Houben RM, Dodd PJ. The global burden of latent tuberculosis infection: A re-estimation using mathematical modelling. PLoS Medicine. 2016; 13(10). https://doi.org/10.1371/journal.pmed.1002152. PMid:27780211. PMCid:PMC5079585 DOI: https://doi.org/10.1371/journal.pmed.1002152

Suresh AJ, Nandini S, Sangeetha K, Dhivya LS, Surya PR. Design, synthesis and invitro biological evaluation of pyridine, thiadazole, benzimidazole and acetyl thiophne analogues as anti tubercular agents targeting enzyme InhA. Curr Comput-Aided. 2020. https://doi.org/10.2174/1573409916666200724152827. PMid:32713342 DOI: https://doi.org/10.2174/1573409916666200724152827

Suresh J, Baek SC, Ramakrishnan SP, Kim H, Mathew B. Discovery of potent and reversible MAO-B inhibitors as furanochalcones. Int J Biol Macromol. 2018; 108:660–4. https://doi.org/10.1016/j.ijbiomac.2017.11.159. PMid:29195801 DOI: https://doi.org/10.1016/j.ijbiomac.2017.11.159

Sander T, Freyss J, von Korff M, Reich JR, Rufener C. OSIRIS, an entirely in-house developed drug discovery informatics system. J Chem Inf Model. 2009; 49(2):232–46. https://doi.org/10.1021/ci800305f. PMid:19434825 DOI: https://doi.org/10.1021/ci800305f

Sabarathinam S, Vijayakumar TM. Assessment of herbdrug interactions based on the pharmacokinetic changes of probe drug, midazolam. Drug Metab Lett. 2021; 14(1):5–8. https://doi.org/10.2174/1872312814666201112122110. PMid:33183217 DOI: https://doi.org/10.2174/1872312814666201112122110

Sabarathinam S, Vijayakumar TM. A short exploration of selected sensitive CYP3A4 substrates (probe drug). Drug Metab Lett. 2021; 14(1):2–4. https://doi.org/10.2174/18723 12814666200811110024. PMid:32781977 DOI: https://doi.org/10.2174/1872312814666200811110024

Mittal M, Goel RK, Bhargava G, Mahajan MP. PASS-assisted exploration of antidepressant activity of 1,3,4-trisubstituted- beta-lactam derivatives. Bioorganic Med Chem Lett. 2008; 18(20):5347–9. https://doi.org/10.1016/j.bmcl.2008.09.064. PMid:18835165 DOI: https://doi.org/10.1016/j.bmcl.2008.09.064

Tucker EW, Dooley KE. Preclinical tools for the evaluation of tuberculosis treatment regimens for children. Int J Tuberc Lung Dis. 2018; 22(5):7–14. https://doi.org/10.5588/ijtld.17.0354. PMid:29665948. PMCid: PMC7577428 DOI: https://doi.org/10.5588/ijtld.17.0354

Maiolini M, Gause S, Taylor J, Steakin T, Shipp G, Lamichhane P, et al. The war against tuberculosis: A review of natural compounds and their derivatives. Molecules (Basel, Switzerland). 2020; 25(13). https://doi.org/10.3390/molecules25133011. PMid:32630150. PMCid:PMC7412169 DOI: https://doi.org/10.3390/molecules25133011

Aanouz I, Belhassan A, El-Khatabi K, Lakhlifi T, El-Ldrissi M, Bouachrine M. Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations. J Biomol Struct Dyn. 2021; 39(8):2971-9. https://doi.org/10.1080/07391102.2020.1758790. PMid:32306860. PMCid:PMC7212546 DOI: https://doi.org/10.1080/07391102.2020.1758790

Gutierrez-Lugo MT, Bewley CA. Natural products, small molecules, and genetics in tuberculosis drug development. J Med Chem. 2008; 51(9):2606–12. https://doi.org/10.1021/ jm070719i. PMid:18393405. PMCid:PMC6260804 DOI: https://doi.org/10.1021/jm070719i

Borad MA, Jethava DJ, Bhoi MN, Patel CN, Pandya HA, Patel HD. Novel isoniazid-spirooxindole derivatives: design, synthesis, biological evaluation, in silico ADMET prediction and computational studies. J Mol Struct. 2020; 1222. https://doi.org/10.1016/j.molstruc.2020.128881 DOI: https://doi.org/10.1016/j.molstruc.2020.128881

Guan L, Yang H, Cai Y, Sun L, Di P, Li W, et al. ADMETscore - a comprehensive scoring function for evaluation of chemical drug-likeness. Medchemcomm. 2018; 10(1):148– 57. https://doi.org/10.1039/C8MD00472B. PMid:30774861. PMCid:PMC6350845 DOI: https://doi.org/10.1039/C8MD00472B

Most read articles by the same author(s)

1 2 > >>