Molecular Docking, Validation, Dynamics Simulations, and Pharmacokinetic Prediction of Phytochemicals Isolated From Croton dichogamus Against the HIV-1 Reverse Transcriptase

The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study,...

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Published inBioinformatics and biology insights Vol. 16; p. 11779322221125605
Main Authors Terefe, Ermias Mergia, Ghosh, Arabinda
Format Journal Article
LanguageEnglish
Published London, England SAGE Publications 2022
Sage Publications Ltd
Subjects
Acquired immune deficiency syndrome
AIDS
Antiretroviral agents
Binding energy
Computer applications
HIV
Human immunodeficiency virus
Immunosuppressive agents
Molecular docking
Original
Pharmacokinetics
Phytochemicals
RNA-directed DNA polymerase
Croton dichogamus
molecular docking
HIV
molecular dynamic simulation
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Abstract The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study, we report top 10 phytochemicals isolated from Croton dichogamus as potent reverse transcriptase inhibitors. The pentacyclic triterpenoid, aleuritolic acid (L12) has displayed best docking pose with binding energy of -8.48 kcal/mol and Ki of 0.61 μM making it superior in binding efficiency when compared to all docked compounds including the FDA-approved drugs. Other phytochemicals such as crotoxide A, crothalimene A, crotodichogamoin B and crotonolide E have also displayed strong binding energies. These compounds could further be investigated as potential antiretroviral medication.
AbstractList The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study, we report top 10 phytochemicals isolated from Croton dichogamus as potent reverse transcriptase inhibitors. The pentacyclic triterpenoid, aleuritolic acid (L12) has displayed best docking pose with binding energy of -8.48 kcal/mol and Ki of 0.61 μM making it superior in binding efficiency when compared to all docked compounds including the FDA-approved drugs. Other phytochemicals such as crotoxide A, crothalimene A, crotodichogamoin B and crotonolide E have also displayed strong binding energies. These compounds could further be investigated as potential antiretroviral medication.The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study, we report top 10 phytochemicals isolated from Croton dichogamus as potent reverse transcriptase inhibitors. The pentacyclic triterpenoid, aleuritolic acid (L12) has displayed best docking pose with binding energy of -8.48 kcal/mol and Ki of 0.61 μM making it superior in binding efficiency when compared to all docked compounds including the FDA-approved drugs. Other phytochemicals such as crotoxide A, crothalimene A, crotodichogamoin B and crotonolide E have also displayed strong binding energies. These compounds could further be investigated as potential antiretroviral medication.
The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study, we report top 10 phytochemicals isolated from Croton dichogamus as potent reverse transcriptase inhibitors. The pentacyclic triterpenoid, aleuritolic acid (L12) has displayed best docking pose with binding energy of -8.48 kcal/mol and Ki of 0.61 μM making it superior in binding efficiency when compared to all docked compounds including the FDA-approved drugs. Other phytochemicals such as crotoxide A, crothalimene A, crotodichogamoin B and crotonolide E have also displayed strong binding energies. These compounds could further be investigated as potential antiretroviral medication.
The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study, we report top 10 phytochemicals isolated from Croton dichogamus as potent reverse transcriptase inhibitors. The pentacyclic triterpenoid, aleuritolic acid (L12) has displayed best docking pose with binding energy of -8.48 kcal/mol and Ki of 0.61 μM making it superior in binding efficiency when compared to all docked compounds including the FDA-approved drugs. Other phytochemicals such as crotoxide A, crothalimene A, crotodichogamoin B and crotonolide E have also displayed strong binding energies. These compounds could further be investigated as potential antiretroviral medication.
Author Ghosh, Arabinda
Terefe, Ermias Mergia
AuthorAffiliation 2 Microbiology Division, Department of Botany, Gauhati University, Guwahati, India
1 Department of Pharmacology and Pharmacognosy, School of Pharmacy and Health Sciences, United States International University-Africa, Nairobi, Kenya
AuthorAffiliation_xml – name: 1 Department of Pharmacology and Pharmacognosy, School of Pharmacy and Health Sciences, United States International University-Africa, Nairobi, Kenya
– name: 2 Microbiology Division, Department of Botany, Gauhati University, Guwahati, India
Author_xml – sequence: 1
  givenname: Ermias Mergia
  surname: Terefe
  fullname: Terefe, Ermias Mergia
  email: eterefe@usiu.ac.ke
– sequence: 2
  givenname: Arabinda
  surname: Ghosh
  fullname: Ghosh, Arabinda
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Keywords Croton dichogamus
molecular docking
HIV
molecular dynamic simulation
Language English
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Snippet The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of...
The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of...
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StartPage 11779322221125605
SubjectTerms Acquired immune deficiency syndrome
AIDS
Antiretroviral agents
Binding energy
Computer applications
HIV
Human immunodeficiency virus
Immunosuppressive agents
Molecular docking
Original
Pharmacokinetics
Phytochemicals
RNA-directed DNA polymerase
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Title Molecular Docking, Validation, Dynamics Simulations, and Pharmacokinetic Prediction of Phytochemicals Isolated From Croton dichogamus Against the HIV-1 Reverse Transcriptase
URI https://journals.sagepub.com/doi/full/10.1177/11779322221125605
https://www.proquest.com/docview/2768128333
https://www.proquest.com/docview/2720931369
https://pubmed.ncbi.nlm.nih.gov/PMC9516429
Volume 16
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