‘Mechanistic insights into 5-lipoxygenase inhibition by active principles derived from essential oils of Curcuma species: Molecular docking, ADMET analysis and molecular dynamic simulation study

Ayushman Gadnayak; Budheswar Dehury; Ananya Nayak; Sudipta Jena; Ambika Sahoo; Pratap Chandra Panda; Asit Ray; Sanghamitra Nayak

doi:10.1371/journal.pone.0271956

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Open Access

Peer-reviewed

Research Article

‘Mechanistic insights into 5-lipoxygenase inhibition by active principles derived from essential oils of Curcuma species: Molecular docking, ADMET analysis and molecular dynamic simulation study

Ayushman Gadnayak,

Roles Data curation, Formal analysis, Methodology, Writing – original draft, Writing – review & editing

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India
⨯
Budheswar Dehury,

Roles Investigation, Supervision, Writing – review & editing

Affiliation ICMR-Regional Medical Research Center, Nalco Square, Chandrasekharpur, Bhubaneswar, Odisha, India
⨯
Ananya Nayak,

Roles Methodology, Resources, Software

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India
⨯
Sudipta Jena,

Roles Formal analysis, Resources, Software

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India
⨯
Ambika Sahoo,

Roles Formal analysis, Resources, Software

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India
⨯
Pratap Chandra Panda,

Roles Formal analysis, Supervision, Writing – review & editing

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India

https://orcid.org/0000-0002-4902-7453

⨯
Asit Ray ,

Roles Formal analysis, Supervision, Writing – review & editing

* E-mail: asitray2007@gmail.com (AR); sanghamitranayak@soa.ac.in (SN)

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India
⨯
Sanghamitra Nayak

Roles Funding acquisition, Investigation, Project administration, Supervision

* E-mail: asitray2007@gmail.com (AR); sanghamitranayak@soa.ac.in (SN)

Affiliation Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India

https://orcid.org/0000-0001-9038-261X

⨯

‘Mechanistic insights into 5-lipoxygenase inhibition by active principles derived from essential oils of Curcuma species: Molecular docking, ADMET analysis and molecular dynamic simulation study

Ayushman Gadnayak,
Budheswar Dehury,
Ananya Nayak,
Sudipta Jena,
Ambika Sahoo,
Pratap Chandra Panda,
Asit Ray,
Sanghamitra Nayak

Published: July 22, 2022
https://doi.org/10.1371/journal.pone.0271956

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