Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach

Vikas Jha; Ajit Kumar; Geetika Preman; Kunal Gharat; Muskaan Mulani; Shalmali Pendse; Kabir Thakur; Anjali Bhosale; Siddhartha Pandya; Arpita Marick

doi:doi:10.11648/j.bsi.20220702.13

Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach

Vikas Jha, Ajit Kumar, Geetika Preman, Kunal Gharat, Muskaan Mulani, Shalmali Pendse, Kabir Thakur, Anjali Bhosale, Siddhartha Pandya, Arpita Marick

Published in Biomedical Statistics and Informatics (Volume 7, Issue 2)

Received: 31 May 2022 Accepted: 20 June 2022 Published: 30 June 2022

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Abstract

While tuberculosis is a curable disease, Mycobacterium tuberculosis (M. tb), its etiological agent, remains a major human pathogen. For thousands of years of human life, this pathogen leads to more human deaths than any other infectious agent. Relatively affordable new drugs for the treatment of this lethal disease need to be developed in light of global TB infections. The current study aims to screen a broad spectrum of bioactive compounds, along with standard anti-tubercular drugs against Topoisomerase II protein of Mtb. The Lipinski rule was employed for the initial screening of the phytochemicals based on their pharmacokinetic properties. The 75 shortlisted compounds were subjected to molecular docking analysis with the Topoisomerase II receptor, which revealed six molecules Glyceollin-I, Fumarine, Chelidonine, Alstonine, Tuberosin, and Asarinin, as potential inhibitors against the receptor. Furthermore, the toxicity profiles of these six compounds were evaluated, and Glyceollin-I, Alstonine, and Tuberosin were shown to be the safest as compared to the others. The MD simulation analyses of these compounds in complexation with the receptor confirmed that the receptor-Alstonine complex was the most stable. Thus, the findings of our study will contribute to a better understanding of the Mycobacterial Topoisomerase II protein target and pave the way for the development of a novel therapeutic candidate drug to treat this disease.

Published in	Biomedical Statistics and Informatics (Volume 7, Issue 2)
DOI	10.11648/j.bsi.20220702.13
Page(s)	31-40
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2022. Published by Science Publishing Group

Keywords

Bioactive Compounds, Molecular Docking, MD Simulations, Mycobacterium tuberculosis, Topoisomerase II Receptor

References

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Vikas Jha, Ajit Kumar, Geetika Preman, Kunal Gharat, Muskaan Mulani, et al. (2022). Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach. Biomedical Statistics and Informatics, 7(2), 31-40. https://doi.org/10.11648/j.bsi.20220702.13

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ACS Style

Vikas Jha; Ajit Kumar; Geetika Preman; Kunal Gharat; Muskaan Mulani, et al. Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach. Biomed. Stat. Inform. 2022, 7(2), 31-40. doi: 10.11648/j.bsi.20220702.13

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AMA Style

Vikas Jha, Ajit Kumar, Geetika Preman, Kunal Gharat, Muskaan Mulani, et al. Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach. Biomed Stat Inform. 2022;7(2):31-40. doi: 10.11648/j.bsi.20220702.13

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@article{10.11648/j.bsi.20220702.13,
  author = {Vikas Jha and Ajit Kumar and Geetika Preman and Kunal Gharat and Muskaan Mulani and Shalmali Pendse and Kabir Thakur and Anjali Bhosale and Siddhartha Pandya and Arpita Marick},
  title = {Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach},
  journal = {Biomedical Statistics and Informatics},
  volume = {7},
  number = {2},
  pages = {31-40},
  doi = {10.11648/j.bsi.20220702.13},
  url = {https://doi.org/10.11648/j.bsi.20220702.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.bsi.20220702.13},
  abstract = {While tuberculosis is a curable disease, Mycobacterium tuberculosis (M. tb), its etiological agent, remains a major human pathogen. For thousands of years of human life, this pathogen leads to more human deaths than any other infectious agent. Relatively affordable new drugs for the treatment of this lethal disease need to be developed in light of global TB infections. The current study aims to screen a broad spectrum of bioactive compounds, along with standard anti-tubercular drugs against Topoisomerase II protein of Mtb. The Lipinski rule was employed for the initial screening of the phytochemicals based on their pharmacokinetic properties. The 75 shortlisted compounds were subjected to molecular docking analysis with the Topoisomerase II receptor, which revealed six molecules Glyceollin-I, Fumarine, Chelidonine, Alstonine, Tuberosin, and Asarinin, as potential inhibitors against the receptor. Furthermore, the toxicity profiles of these six compounds were evaluated, and Glyceollin-I, Alstonine, and Tuberosin were shown to be the safest as compared to the others. The MD simulation analyses of these compounds in complexation with the receptor confirmed that the receptor-Alstonine complex was the most stable. Thus, the findings of our study will contribute to a better understanding of the Mycobacterial Topoisomerase II protein target and pave the way for the development of a novel therapeutic candidate drug to treat this disease.},
 year = {2022}
}

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TY  - JOUR
T1  - Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach
AU  - Vikas Jha
AU  - Ajit Kumar
AU  - Geetika Preman
AU  - Kunal Gharat
AU  - Muskaan Mulani
AU  - Shalmali Pendse
AU  - Kabir Thakur
AU  - Anjali Bhosale
AU  - Siddhartha Pandya
AU  - Arpita Marick
Y1  - 2022/06/30
PY  - 2022
N1  - https://doi.org/10.11648/j.bsi.20220702.13
DO  - 10.11648/j.bsi.20220702.13
T2  - Biomedical Statistics and Informatics
JF  - Biomedical Statistics and Informatics
JO  - Biomedical Statistics and Informatics
SP  - 31
EP  - 40
PB  - Science Publishing Group
SN  - 2578-8728
UR  - https://doi.org/10.11648/j.bsi.20220702.13
AB  - While tuberculosis is a curable disease, Mycobacterium tuberculosis (M. tb), its etiological agent, remains a major human pathogen. For thousands of years of human life, this pathogen leads to more human deaths than any other infectious agent. Relatively affordable new drugs for the treatment of this lethal disease need to be developed in light of global TB infections. The current study aims to screen a broad spectrum of bioactive compounds, along with standard anti-tubercular drugs against Topoisomerase II protein of Mtb. The Lipinski rule was employed for the initial screening of the phytochemicals based on their pharmacokinetic properties. The 75 shortlisted compounds were subjected to molecular docking analysis with the Topoisomerase II receptor, which revealed six molecules Glyceollin-I, Fumarine, Chelidonine, Alstonine, Tuberosin, and Asarinin, as potential inhibitors against the receptor. Furthermore, the toxicity profiles of these six compounds were evaluated, and Glyceollin-I, Alstonine, and Tuberosin were shown to be the safest as compared to the others. The MD simulation analyses of these compounds in complexation with the receptor confirmed that the receptor-Alstonine complex was the most stable. Thus, the findings of our study will contribute to a better understanding of the Mycobacterial Topoisomerase II protein target and pave the way for the development of a novel therapeutic candidate drug to treat this disease.
VL  - 7
IS  - 2
ER  -

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Author Information

Vikas Jha

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Ajit Kumar

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Geetika Preman

Department of Five-Year Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India
Kunal Gharat

Department of Five-Year Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India
Muskaan Mulani

Department of Five-Year Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India
Shalmali Pendse

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Kabir Thakur

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Anjali Bhosale

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Siddhartha Pandya

Department of Five-Year Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India
Arpita Marick

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India

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APA Style

Vikas Jha, Ajit Kumar, Geetika Preman, Kunal Gharat, Muskaan Mulani, et al. (2022). Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach. Biomedical Statistics and Informatics, 7(2), 31-40. https://doi.org/10.11648/j.bsi.20220702.13

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ACS Style

Vikas Jha; Ajit Kumar; Geetika Preman; Kunal Gharat; Muskaan Mulani, et al. Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach. Biomed. Stat. Inform. 2022, 7(2), 31-40. doi: 10.11648/j.bsi.20220702.13

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AMA Style

Vikas Jha, Ajit Kumar, Geetika Preman, Kunal Gharat, Muskaan Mulani, et al. Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach. Biomed Stat Inform. 2022;7(2):31-40. doi: 10.11648/j.bsi.20220702.13

Copy | Download

@article{10.11648/j.bsi.20220702.13,
  author = {Vikas Jha and Ajit Kumar and Geetika Preman and Kunal Gharat and Muskaan Mulani and Shalmali Pendse and Kabir Thakur and Anjali Bhosale and Siddhartha Pandya and Arpita Marick},
  title = {Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach},
  journal = {Biomedical Statistics and Informatics},
  volume = {7},
  number = {2},
  pages = {31-40},
  doi = {10.11648/j.bsi.20220702.13},
  url = {https://doi.org/10.11648/j.bsi.20220702.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.bsi.20220702.13},
  abstract = {While tuberculosis is a curable disease, Mycobacterium tuberculosis (M. tb), its etiological agent, remains a major human pathogen. For thousands of years of human life, this pathogen leads to more human deaths than any other infectious agent. Relatively affordable new drugs for the treatment of this lethal disease need to be developed in light of global TB infections. The current study aims to screen a broad spectrum of bioactive compounds, along with standard anti-tubercular drugs against Topoisomerase II protein of Mtb. The Lipinski rule was employed for the initial screening of the phytochemicals based on their pharmacokinetic properties. The 75 shortlisted compounds were subjected to molecular docking analysis with the Topoisomerase II receptor, which revealed six molecules Glyceollin-I, Fumarine, Chelidonine, Alstonine, Tuberosin, and Asarinin, as potential inhibitors against the receptor. Furthermore, the toxicity profiles of these six compounds were evaluated, and Glyceollin-I, Alstonine, and Tuberosin were shown to be the safest as compared to the others. The MD simulation analyses of these compounds in complexation with the receptor confirmed that the receptor-Alstonine complex was the most stable. Thus, the findings of our study will contribute to a better understanding of the Mycobacterial Topoisomerase II protein target and pave the way for the development of a novel therapeutic candidate drug to treat this disease.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - Investigation of the Anti-tubercular Potential of Selected Phytochemicals Using Computational Approach
AU  - Vikas Jha
AU  - Ajit Kumar
AU  - Geetika Preman
AU  - Kunal Gharat
AU  - Muskaan Mulani
AU  - Shalmali Pendse
AU  - Kabir Thakur
AU  - Anjali Bhosale
AU  - Siddhartha Pandya
AU  - Arpita Marick
Y1  - 2022/06/30
PY  - 2022
N1  - https://doi.org/10.11648/j.bsi.20220702.13
DO  - 10.11648/j.bsi.20220702.13
T2  - Biomedical Statistics and Informatics
JF  - Biomedical Statistics and Informatics
JO  - Biomedical Statistics and Informatics
SP  - 31
EP  - 40
PB  - Science Publishing Group
SN  - 2578-8728
UR  - https://doi.org/10.11648/j.bsi.20220702.13
AB  - While tuberculosis is a curable disease, Mycobacterium tuberculosis (M. tb), its etiological agent, remains a major human pathogen. For thousands of years of human life, this pathogen leads to more human deaths than any other infectious agent. Relatively affordable new drugs for the treatment of this lethal disease need to be developed in light of global TB infections. The current study aims to screen a broad spectrum of bioactive compounds, along with standard anti-tubercular drugs against Topoisomerase II protein of Mtb. The Lipinski rule was employed for the initial screening of the phytochemicals based on their pharmacokinetic properties. The 75 shortlisted compounds were subjected to molecular docking analysis with the Topoisomerase II receptor, which revealed six molecules Glyceollin-I, Fumarine, Chelidonine, Alstonine, Tuberosin, and Asarinin, as potential inhibitors against the receptor. Furthermore, the toxicity profiles of these six compounds were evaluated, and Glyceollin-I, Alstonine, and Tuberosin were shown to be the safest as compared to the others. The MD simulation analyses of these compounds in complexation with the receptor confirmed that the receptor-Alstonine complex was the most stable. Thus, the findings of our study will contribute to a better understanding of the Mycobacterial Topoisomerase II protein target and pave the way for the development of a novel therapeutic candidate drug to treat this disease.
VL  - 7
IS  - 2
ER  -

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