Irregularity Indices for Certain Anti-Tumor and Anti-Covid Drugs

Rauf, Abdul; Maqbool, Saba; Siddiqui, Muhammad Kamran

doi:10.1080/10406638.2021.1987934

Cited by 10 publications

(4 citation statements)

References 40 publications

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“…Figure 7 shows the structure of hyaluronic acid-paclitaxel conjugates. Numerous degree-based indices of the Hyaluronic acid (HA) conjugates [18] and Hyaluronic Acid -Paclitaxel conjugates [19,20,21] have been proposed by researchers.…”

Section: Application To Hyaluronic Acid -Paclitaxel Conjugatesmentioning

confidence: 99%

Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates

Ravi

Desikan

2022

Preprint

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Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely used in Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) studies. The reason for introducing new indices is to obtain predictions of target properties of considered molecules that are better than the predictions obtained using already known indices. In this paper, we apply the reduced reverse degree based indices introduced in 2021 by Vignesh et al. In the QSPR analysis, we first compute the reduced reverse degree based indices for a family of benzenoid hydrocarbon molecules and then we obtain the correlation with the Physico-chemical properties of the considered molecules. We show that all the properties taken into consideration for the benzenoid hydrocarbons can be very effectively predicted by the reduced reverse degree based indices. Further, we compute the defined reduced reverse degree based topological indices for Hyaluronic Acid-Paclitaxel Conjugates (HAP) n , n ≥ 1.

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Section: Application To Hyaluronic Acid -Paclitaxel Conjugatesmentioning

confidence: 99%

Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates

Ravi

Desikan

2022

Preprint

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“…Chemical graph theory can be used in a lot of different ways in medicine, medical research and experimental science [1,2]. Also, chemical graph theory can be used to figure out how medicines and compounds work from a pharmacological point of view [3,4]. Usually, we want to estimate structural characters so we can use graph theory techniques to figure out quantitative structureproperty relationships (QSPR).…”

Section: Introductionmentioning

confidence: 99%

“…Monoisotopic Mass can be predicted using E R1 , E RÀ1 , E R 1=2 , E M1 , E M2 , E HM , E AZI or E J as the corresponding r values lie between .812 and .921.We can see in Table4, in all the these, the entropy E J shows the highest values of correlation coefficients. So, the entropy E J is best suited for predicting Monoisotopic Mass 4…”

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confidence: 99%

Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies

Hui

Rauf

Aslam

2023

Int J of Quantum Chemistry

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Antiemetic drugs are prescribed to help with nausea and vomiting, which are side effects of other drugs. Topological indices/Entropies are used in QSPR research to predict the bioactivity of chemical substances. This paper proposes predicting physical properties using degree‐based entropies. A Maple‐based program is being developed to make the computation of degree‐based entropy easier. A QSPR analysis is an effective statistical tool for determining pharmacological activity or binding mode for various receptors. Using a linear regression model, we found that the Augmented Zagreb entropy helps predict Complexity and the first Zagreb entropy and Balaban entropy help predict Heavy Atom Count, Topological Polar Surface Area, Monoisotopic Mass and Molecular Weight. In multiple linear regression, the results exhibit that the ℰRprefix−1, ℰABC, ℰF, ℰJ, and ℰReZG3 entropies statistically significantly predict the Heavy Atom Count, Topological Polar Surface Area, Complexity, Monoisotopic Mass & Molecular Weight. This analysis may help chemists and other working in the pharmaceutical industry predict the properties of antiemetic drugs without experimenting.

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“…Studying the properties of chemical structures through the use of topological descriptors is a primary goal of QSPR/QSAR analysis. In drug development, experimental science, medicine, and medical research, chemical graph theory is useful in a variety of ways [7,8]. Topological indices are used in theoretical chemistry to link chemical structure and properties such as reactivity, chemical or biological behavior, and so on.…”

Section: Introductionmentioning

confidence: 99%

Topological Properties of some Benzenoid Chemical Structures by Using Face Index

Sajid

Ishtiaq

2023

MSA

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A variety of graphical invariants have been described and tested, offering lots of applications in the fields of Nano chemistry, computational networks and different scientific research areas. One commonly studied group of invariants is the topological index, which allows the prediction of the chemical, biological and physical properties of a chemical structure. Topological indexes are numerical quantities that can be used to describe the properties of the molecular graph. In this article, we computed the face index formula for certain molecular structures of benzenoid series such as polycyclic aromatic hydrocarbon (PAH), jagged-rectangle benzenoid system (JRB[m,n]) and the series of concealed non-kekulean benzenoid system.

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Irregularity Indices for Certain Anti-Tumor and Anti-Covid Drugs

Cited by 10 publications

References 40 publications

Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates

Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates

Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies

Topological Properties of some Benzenoid Chemical Structures by Using Face Index

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