Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Hittanahallikoppal Gajendramurthy Gowtham; Mahadevamurthy Murali; Sudarshana Brijesh Singh; Chandan Shivamallu; Sushma Pradeep; C. S. Shivakumar; Satish Anandan; Anjana Thampy; Raghu Ram Achar; Ekaterina Silina; Victor Stupin; Joaquín Ortega-Castro; Juan Frau; Norma Flores-Holguín; Kestur Nagaraj Amruthesh; Shiva Prasad Kollur; Daniel Glossman-Mitnik

doi:10.1371/journal.pone.0275432

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Research Article

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Hittanahallikoppal Gajendramurthy Gowtham ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Department of Biotechnology, Government Science College Autonomous, Bengaluru, Karnataka, India
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Mahadevamurthy Murali ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Applied Plant Pathology Laboratory, Department of Studies in Botany, University of Mysore, Manasagangotri, Mysore, Karnataka, India
⨯
Sudarshana Brijesh Singh ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Department of Studies in Biotechnology, University of Mysore, Mysore, Karnataka, India
⨯
Chandan Shivamallu ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka, India
⨯
Sushma Pradeep ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka, India
⨯
C. S. Shivakumar ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Department of Clinical Nutrition and Dietetics, Sri Devaraj Urs Academy of Higher Education and Research, Kolar, Karnataka, India

https://orcid.org/0000-0001-7299-0099

⨯
Satish Anandan ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation, Writing – original draft

* E-mail: satishanandan@gmail.com (SA); dr.knamruthesh@botany.uni-mysore.ac.in (KNA); shivachemist@gmail.com (SPK); daniel.glossman@cimav.edu.mx (DGM)

Affiliation Department of Clinical Nutrition and Dietetics, Sri Devaraj Urs Academy of Higher Education and Research, Kolar, Karnataka, India
⨯
Anjana Thampy ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Department of Clinical Nutrition and Dietetics, Sri Devaraj Urs Academy of Higher Education and Research, Kolar, Karnataka, India
⨯
Raghu Ram Achar ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Division of Biochemistry, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka, India
⨯
Ekaterina Silina ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Funding acquisition, Investigation

Affiliation Department of Human Pathology, I. M. Sechenov First Moscow State Medical University (Sechenov University), Moscow, Russia

https://orcid.org/0000-0002-0246-5149

⨯
Victor Stupin ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation, Writing – original draft

Affiliation Department of Hospital Surgery, N.I. Pirogov Russian National Research Medical University (RNRMU), Moscow, Russia
⨯
Joaquín Ortega-Castro ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Departament de Química, Universitat de les Illes Balears, Palma de Malllorca, Spain
⨯
Juan Frau ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Departament de Química, Universitat de les Illes Balears, Palma de Malllorca, Spain
⨯
Norma Flores-Holguín ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation

Affiliation Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chih, México
⨯
Kestur Nagaraj Amruthesh ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation, Writing – original draft

* E-mail: satishanandan@gmail.com (SA); dr.knamruthesh@botany.uni-mysore.ac.in (KNA); shivachemist@gmail.com (SPK); daniel.glossman@cimav.edu.mx (DGM)

Affiliation Applied Plant Pathology Laboratory, Department of Studies in Botany, University of Mysore, Manasagangotri, Mysore, Karnataka, India
⨯
Shiva Prasad Kollur ,

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation, Supervision, Writing – original draft

* E-mail: satishanandan@gmail.com (SA); dr.knamruthesh@botany.uni-mysore.ac.in (KNA); shivachemist@gmail.com (SPK); daniel.glossman@cimav.edu.mx (DGM)

Affiliations School of Agriculture, Geography, Environment, Ocean and Natural Sciences (SAGEONS), University of the South Pacific, Laucala Campus, Suva, Fiji, Department of Sciences, Amrita School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Mysuru Campus, Mysore, Karnataka, India
⨯
[ ... ],
Daniel Glossman-Mitnik

Contributed equally to this work with: Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

Roles Investigation, Software, Writing – original draft

* E-mail: satishanandan@gmail.com (SA); dr.knamruthesh@botany.uni-mysore.ac.in (KNA); shivachemist@gmail.com (SPK); daniel.glossman@cimav.edu.mx (DGM)

Affiliation Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chih, México

https://orcid.org/0000-0002-9583-4256

⨯
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Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Hittanahallikoppal Gajendramurthy Gowtham,
Mahadevamurthy Murali,
Sudarshana Brijesh Singh,
Chandan Shivamallu,
Sushma Pradeep,
C. S. Shivakumar,
Satish Anandan,
Anjana Thampy,
Raghu Ram Achar,
Ekaterina Silina

Published: October 6, 2022
https://doi.org/10.1371/journal.pone.0275432

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