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Article Open Access August 31, 2022

Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors

Vishnu Kumar Sahu 1,*, Rajesh Kumar Singh 1 and Pashupati Prasad Singh 1
1
Department of Chemistry, Maharani Lal Kunwari Post Graduate College, Balrampur, U.P.271201, India
Publihed in: Current Research in Public Health (Volume 1, Issue 1, 2022)
Page(s): 20-42
DOI: 10.31586/ujpp.2022.403
Received
July 14, 2022
Revised
August 21, 2022
Accepted
August 29, 2022
Published
August 31, 2022
Keywords
Lipiniski’s RO5; peptidic HIV-1-PRIs; QSAR; PM3
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright: Copyright © The Author(s), 2022. Published by Scientific Publications
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Cite This Article

APA Style
Sahu, V. K. , Singh, R. K. , & Singh, P. P. (2022). Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors. Current Research in Public Health, 1(1), 20-42. https://doi.org/10.31586/ujpp.2022.403
ACS Style
Sahu, V. K. ; Singh, R. K. ; Singh, P. P. Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors. Current Research in Public Health 2022 1(1), 20-42. https://doi.org/10.31586/ujpp.2022.403
Chicago/Turabian Style
Sahu, Vishnu Kumar, Rajesh Kumar Singh, and Pashupati Prasad Singh. 2022. "Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors". Current Research in Public Health 1, no. 1: 20-42. https://doi.org/10.31586/ujpp.2022.403
AMA Style
Sahu VK, Singh RK, Singh PP. Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors. Current Research in Public Health. 2022; 1(1):20-42. https://doi.org/10.31586/ujpp.2022.403 
@Article{crph403,
AUTHOR = {Sahu, Vishnu Kumar and Singh, Rajesh Kumar and Singh, Pashupati Prasad},
TITLE = {Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors},
JOURNAL = {Current Research in Public Health},
VOLUME = {1},
YEAR = {2022},
NUMBER = {1},
PAGES = {20-42},
URL = {https://www.scipublications.com/journal/index.php/UJPP/article/view/403},
ISSN = {2831-5162},
DOI = {10.31586/ujpp.2022.403},
ABSTRACT = {In this research work, we have applied “Lipinski’s RO5” for pharmacokinetics (PK) study and to predict the activity of peptidic HIV-1 protease inhibitors. Peptidic HIV-1-PRIs have been taken from literature with their observed biological activities (OBAs) in term of IC50. The logarithms of the inverse of IC50 have been used as biological end point o(log1/C) in the study. For calculation of physicochemical parameters, the molecular modeling and geometry optimization of all the derivatives have been carried out with CAChe Pro software using semiempirical PM3 method. Prediction of the biological activity of the inhibitors has shown that the best QSAR model is constructed from pharmacokinetic properties, molecular weight and hydrogen bond acceptor. This also proved that these properties play important role to describe the PKs of the drugs. On the basis of the derived models one can build up a theoretical basis to access the biological activity of the compounds of the same series.},
}
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AB  - In this research work, we have applied “Lipinski’s RO5” for pharmacokinetics (PK) study and to predict the activity of peptidic HIV-1 protease inhibitors. Peptidic HIV-1-PRIs have been taken from literature with their observed biological activities (OBAs) in term of IC50. The logarithms of the inverse of IC50 have been used as biological end point o(log1/C) in the study. For calculation of physicochemical parameters, the molecular modeling and geometry optimization of all the derivatives have been carried out with CAChe Pro software using semiempirical PM3 method. Prediction of the biological activity of the inhibitors has shown that the best QSAR model is constructed from pharmacokinetic properties, molecular weight and hydrogen bond acceptor. This also proved that these properties play important role to describe the PKs of the drugs. On the basis of the derived models one can build up a theoretical basis to access the biological activity of the compounds of the same series.
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