Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application

Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application

The purpose of this analysis is to establish a quantitative structure–property relationship (QSPR) between eV and ve-degree based topological descriptors and measured physicochemical parameters of phytochemicals screened against SARS-CoV-2 3CLpro. A computer-based algorithm is developed to compute t...

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Bibliographic Details
Main Authors: Jian-Feng Zhong, Abdul Rauf, Muhammad Naeem, Jafer Rahman, Adnan Aslam
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:Arabian Journal of Chemistry
Subjects:
05C09
05C92
92E10
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535221002550
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spelling doaj-256dd75b50244e3fa4f41b210b6f3e212021-06-25T04:47:31ZengElsevierArabian Journal of Chemistry1878-53522021-07-01147103240Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and applicationJian-Feng Zhong0Abdul Rauf1Muhammad Naeem2Jafer Rahman3Adnan Aslam4Department of Infectious Diseases, Huzhou Central Hospital, Zhejiang, Huzhou 313000, PR ChinaDepartment of Mathematics, Air University Multan Campus, Multan, Pakistan; Corresponding author.Department of Mathematics, Air University Multan Campus, Multan, PakistanDepartment of Mathematics & Statistics, Hazara University Mansehra, PakistanDepartment of Natural Sciences and Humanities, University of Engineering and Technology, Lahore, Pakistan (RCET), PakistanThe purpose of this analysis is to establish a quantitative structure–property relationship (QSPR) between eV and ve-degree based topological descriptors and measured physicochemical parameters of phytochemicals screened against SARS-CoV-2 3CLpro. A computer-based algorithm is developed to compute the eV and ve-degree based topological indices for the considered graphs. Our study revealed that the eV-degree based Zagreb index Mev and ve-degree based first beta Zagreb index M1βve are two important topological indices that can be useful in the prediction of molecular weight and the topological polar surface area of phytochemicals. Applications to certain anticancer drug (Camptothecin-Polymer Conjugate IT-101) are presented at the end.http://www.sciencedirect.com/science/article/pii/S187853522100255005C0905C9292E10
collection DOAJ
language English
format Article
sources DOAJ
author Jian-Feng Zhong
Abdul Rauf
Muhammad Naeem
Jafer Rahman
Adnan Aslam
spellingShingle Jian-Feng Zhong
Abdul Rauf
Muhammad Naeem
Jafer Rahman
Adnan Aslam
Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
Arabian Journal of Chemistry
05C09
05C92
92E10
author_facet Jian-Feng Zhong
Abdul Rauf
Muhammad Naeem
Jafer Rahman
Adnan Aslam
author_sort Jian-Feng Zhong
title Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
title_short Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
title_full Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
title_fullStr Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
title_full_unstemmed Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
title_sort quantitative structure-property relationships (qspr) of valency based topological indices with covid-19 drugs and application
publisher Elsevier
series Arabian Journal of Chemistry
issn 1878-5352
publishDate 2021-07-01
description The purpose of this analysis is to establish a quantitative structure–property relationship (QSPR) between eV and ve-degree based topological descriptors and measured physicochemical parameters of phytochemicals screened against SARS-CoV-2 3CLpro. A computer-based algorithm is developed to compute the eV and ve-degree based topological indices for the considered graphs. Our study revealed that the eV-degree based Zagreb index Mev and ve-degree based first beta Zagreb index M1βve are two important topological indices that can be useful in the prediction of molecular weight and the topological polar surface area of phytochemicals. Applications to certain anticancer drug (Camptothecin-Polymer Conjugate IT-101) are presented at the end.
topic 05C09
05C92
92E10
url http://www.sciencedirect.com/science/article/pii/S1878535221002550
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AT abdulrauf quantitativestructurepropertyrelationshipsqsprofvalencybasedtopologicalindiceswithcovid19drugsandapplication
AT muhammadnaeem quantitativestructurepropertyrelationshipsqsprofvalencybasedtopologicalindiceswithcovid19drugsandapplication
AT jaferrahman quantitativestructurepropertyrelationshipsqsprofvalencybasedtopologicalindiceswithcovid19drugsandapplication
AT adnanaslam quantitativestructurepropertyrelationshipsqsprofvalencybasedtopologicalindiceswithcovid19drugsandapplication
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