Screening of drug candidates against Endothelin-1 to treat hypertension using computational based approaches: Molecular docking and dynamics simulation

Israr Fatima; Hamza Ihsan; Muhammad Shareef Masoud; Saeeda Kalsoom; Sidra Aslam; Abdur Rehman; Usman Ali Ashfaq; Muhammad Qasim

doi:10.1371/journal.pone.0269739

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Open Access

Peer-reviewed

Research Article

Screening of drug candidates against Endothelin-1 to treat hypertension using computational based approaches: Molecular docking and dynamics simulation

Israr Fatima,

Roles Investigation, Writing – original draft

Affiliation Department of Bioinformatics & Biotechnology, Government College University Faisalabad-Pakistan, Faisalabad, Pakistan
⨯
Hamza Ihsan,

Roles Formal analysis, Writing – review & editing

Affiliation University of Sargodha Faculty of Medical and Health Sciences Department of Biotechnology, Virtual University of Pakistan, Lahore, Pakistan
⨯
Muhammad Shareef Masoud ,

Roles Data curation

* E-mail: masoudshareef@gmail.com (MSM); qasemawan@gmail.com (MQ)

Affiliation Department of Bioinformatics & Biotechnology, Government College University Faisalabad-Pakistan, Faisalabad, Pakistan
⨯
Saeeda Kalsoom,

Roles Writing – review & editing

Affiliation Department of Biotechnology, Virtual university of Pakistan, Lahore, Pakistan
⨯
Sidra Aslam,

Roles Formal analysis, Writing – review & editing

Affiliation Department of Bioinformatics & Biotechnology, Government College University Faisalabad-Pakistan, Faisalabad, Pakistan
⨯
Abdur Rehman,

Roles Methodology, Software

Affiliation Department of Bioinformatics & Biotechnology, Government College University Faisalabad-Pakistan, Faisalabad, Pakistan
⨯
Usman Ali Ashfaq,

Roles Data curation, Investigation, Resources

Affiliation Department of Bioinformatics & Biotechnology, Government College University Faisalabad-Pakistan, Faisalabad, Pakistan
⨯
Muhammad Qasim

Roles Conceptualization, Supervision, Writing – original draft, Writing – review & editing

* E-mail: masoudshareef@gmail.com (MSM); qasemawan@gmail.com (MQ)

Affiliation Department of Bioinformatics & Biotechnology, Government College University Faisalabad-Pakistan, Faisalabad, Pakistan

https://orcid.org/0000-0001-8139-538X

⨯

Screening of drug candidates against Endothelin-1 to treat hypertension using computational based approaches: Molecular docking and dynamics simulation

Israr Fatima,
Hamza Ihsan,
Muhammad Shareef Masoud,
Saeeda Kalsoom,
Sidra Aslam,
Abdur Rehman,
Usman Ali Ashfaq,
Muhammad Qasim

Published: August 18, 2022
https://doi.org/10.1371/journal.pone.0269739

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Phytochemicals
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Biochemical simulations
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Drug interactions
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Hypertension
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Hydrogen bonding
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Molecular dynamics
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