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Molecular Descriptors of Some Chemicals that Prevent COVID-19

Author(s):

Sourav Mondal, Nilanjan De*, Anita Pal and Wei Gao   Pages 1 - 12 ( 12 )

Abstract:


Background: Topological index is a numerical molecular descriptor that plays an important role in structure-property/structure-activity modeling. A large number of works on multiplicative degree based indices have been developed. However, no attention is paid to investigating their chemical significance. Investigation of the chemical importance of such indices is needed. The computation of topological indices for different chemical structures and networks is a current topic of interest in mathematical chemistry.

Objective: The objective of the present work is to examine the usefulness of the multiplicative degree based indices in quantitative structure property/activity relationship modeling. In addition, we intend to compute the indices for some anti-COVID-19 chemicals.

Materials and Method: The regression analysis for octane data set is performed using MATLAB and Excel to check the predictability of the indices. The sensitivity test is conducted to examine the isomer discrimination ability. To study the indices for chemical structures preventing COVID-19, different combinatorial computation methods are utilized.

Results and Discussion: The regression models governing the structural dependence of different properties and activities are derived. The supremacy of the indices as useful molecular descriptors compared to some wellknown and most used descriptors is established. Explicit expressions of the indices for hydroxychloroquine, remdesivir (GS-5734) and theaflavin are obtained.

Conclusion: As the indices are shown to have remarkable efficiency in quantitative structure property/activity relationship modeling and isomer discrimination, the outcomes can predict different properties and activities of the chemicals under consideration.

Keywords:

COVID-19, hydroxychloroquine, remdesivir (GS-5734), theaflavin, molecular graph, molecular descriptor.

Affiliation:

Department of mathematics, National Institute of Technology Durgapur, West Bengal-713209, Department of Basic Sciences and Humanities (Mathematics), Calcutta Institute of Engineering and Management, Kolkata-700040, Department of mathematics, National Institute of Technology Durgapur, West Bengal-713209, School of Information Science and Technology, Yunnan Normal University, Kunming 650500



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