Anita Pal

Bio: Anita Pal is an academic researcher from National Institute of Technology, Durgapur. The author has contributed to research in topics: Topological index & Degree (graph theory). The author has an hindex of 3, co-authored 7 publications receiving 37 citations.

Topological properties of Graphene using some novel neighborhood degree-based topological indices

Abstract: Topological indices are numeric quantities that transform chemical structure to real number. Topological indices are used in QSAR/QSPR studies to correlate the bioactivity and physiochemical proper...

On Some New Neighborhood Degree-Based Indices for Some Oxide and Silicate Networks

Abstract: Topological indices are numeric quantities that describes the topology of molecular structure in mathematical chemistry. An important area of applied mathematics is the chemical reaction network theory. Real-world problems can be modeled using this theory. Due to its worldwide applications, chemical networks have attracted researchers since their foundation. In this report, some silicate and oxide networks are studied, and exact expressions of some newly-developed neighborhood degree-based topological indices named as the neighborhood Zagreb index ( M N ), the neighborhood version of the forgotten topological index ( F N ), the modified neighborhood version of the forgotten topological index ( F N ∗ ), the neighborhood version of the second Zagreb index ( M 2 ∗ ), and neighborhood version of the hyper Zagreb index ( H M N ) are obtained for the aforementioned networks. In addition, a comparison among all the indices is shown graphically.

Molecular descriptors of some chemicals that prevent COVID-19.

Abstract: Background Topological index is numerical molecular descriptor that plays an important role in structureproperty/structure-activity modeling. A large number of works on multiplicative degree based indices has been developed. However, no attention is paid in 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 antiCOVID-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 well-known 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.

On some general neighborhood degree based topological indices

Abstract: Newly developing territories of mathematical chemistry is computational technique to get accurate analytical expressions for various topological indices of different networks. Among different topological indices, neighborhood degree based indices have significant predictive ability of physico-chemical properties. In this work, we generalize the neighborhood degree based topological indices and obtain their exact expressions for the benzene ring embedded in P-type-surface in 2D network. AMS Subject Classification: 05C35, 05C07, 05C40

Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID-19.

Abstract: The entire world is struggling to control the spread of coronavirus (COVID-19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID-19 patients and reported the efficacy of the drugs with the diverse inferences. Molecular topology has been developed in recent years as an influential approach for drug design and discovery in which molecules that are structurally related show similar pharmacological properties. It permits a purely mathematical description of the molecular structure so that in the development of identification of new drugs can be found through adequate topological indices. In this paper, we study the structural properties of the several antiviral drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, remdesivir, theaflavin, nafamostat, camostat, umifenovir and bevacizumab by considering the distance and bond measures of chemical compounds. Our quantitative values of the topological indices are extremely useful in the recent development of designing new drugs for COVID-19.

Degree-based topological indices and polynomials of hyaluronic acid-curcumin conjugates

Abstract: Quantitative structure–activity relationship (QSAR) represents quantitative correlation of chemical structural features called as molecular descriptors and pharmacological activity as response endpoints. Topological index is a molecular descriptor extensively used to study QSAR of pharmaceuticals to assess their molecular characteristics by numerical computation. Theoretical assessment of drug like molecules helps to expedite the drug design and discovery process by rationalizing the lead identification, lead optimization and understanding their mechanism of actions. Therefore, in this article, we have computed the general inverse sum indeg index, ISI α , β of Hyaluronic acid-curcumin conjugates by using molecular structure analysis and edge partitioning technique. Many standard topological indices are obtained as a special case of ISI α , β . We also proposed general inverse sum indeg polynomial ISI α , β ( G n , x ) of Hyaluronic acid-curcumin conjugates from which many well-known polynomials are deduced.