Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

Harmilan Kaur Mangat; Manisha Rani; Rajesh Kumar Pathak; Inderjit Singh Yadav; Divya Utreja; Pardeep Kumar Chhuneja; Parveen Chhuneja

doi:10.1371/journal.pone.0261545

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Peer-reviewed

Research Article

Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

Harmilan Kaur Mangat ,

Contributed equally to this work with: Harmilan Kaur Mangat, Manisha Rani

Roles Formal analysis, Investigation, Software, Visualization, Writing – original draft

Affiliation School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana, India
⨯
Manisha Rani ,

Contributed equally to this work with: Harmilan Kaur Mangat, Manisha Rani

Roles Formal analysis, Investigation, Software, Visualization, Writing – original draft

Affiliation School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana, India
⨯
Rajesh Kumar Pathak ,

Roles Conceptualization, Formal analysis, Methodology, Software, Supervision, Visualization, Writing – review & editing

* E-mail: rkpathakbt@gmail.com

Affiliation School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana, India

https://orcid.org/0000-0003-3835-8430

⨯
Inderjit Singh Yadav,

Roles Writing – review & editing

Affiliation School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana, India
⨯
Divya Utreja,

Roles Writing – review & editing

Affiliation Department of Chemistry, Punjab Agricultural University, Ludhiana, India
⨯
Pardeep Kumar Chhuneja,

Roles Resources, Writing – review & editing

Affiliation Department of Entomology, Punjab Agricultural University, Ludhiana, India
⨯
Parveen Chhuneja

Roles Resources, Supervision, Writing – review & editing

Affiliation School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana, India
⨯

Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

Harmilan Kaur Mangat,
Manisha Rani,
Rajesh Kumar Pathak,
Inderjit Singh Yadav,
Divya Utreja,
Pardeep Kumar Chhuneja,
Parveen Chhuneja

Published: January 21, 2022
https://doi.org/10.1371/journal.pone.0261545

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