ADMET and quantitative structure property relationship analysis of <scp>anti‐Covid</scp> drugs against omicron variant with some degree‐based topological indices

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The chemical structure of a drug is considered as a chemical graph where the vertex set is the set of atoms and the edge set is the set of bonds between the atoms. Fungi‐related diseases are becoming a more serious medical problem as a result of changes in the worldwide environment. In this article, the QSPR analysis is performed to predict the ADMET properties of the drugs used to treat fungal infections such as mucormycosis, blastomycosis, invasive candidiasis, talaromycosis, cryptococcus, neoformans, and so forth. The antifungal drugs posaconazole, isavuconazole, and amphotericin B and its analogs are considered to carry out the QSPR analysis. The domination numbers of these drugs are determined to correlate with their ADMET properties through cubic regression and the analysis suggests a high association between the domination numbers of drugs and their ADMET properties. The ADMET properties of the analog structures of the drug amphotericin B are also predicted in this QSPR analysis.

Section: The Chemical Molecules Are Represented By a Chemical Graphmentioning

confidence: 99%

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confidence: 99%

QSPR analysis through graph models for predicting ADMET properties of antifungal drugs to treat fungal diseases

Parveen,

Balamurugan

2023

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“…Jung et al [18] proposed reverse atom bond connectivity index and reverse geometric arithmetic index, and then reverse degree indices have attracted many researchers for computing chemical structures [19][20][21] and molecular drugs [22][23][24]. In recent papers [25][26][27][28][29][30][31] various distance/degree based topological indices of dexamethasone, molnupiravir, baricitinib, ribavirin, pioglitazone, favipiravir, nirmatrelivir, and temperature based topological indices [32] of sofosbuvir, ribavirin were computed and the reverse degree-based topological indices of certain COVID-19 drugs were discussed [33].…”

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confidence: 99%

Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules

Arockiaraj¹,

Greeni

Kalaam

2023

The major challenges encountered by medical researchers in developing new drugs are time consumption, increased cost, establishing a safety profile for the drugs, poor solubility, and inadequate experimental data. In its theoretical aspects, chemical graph theory plays a vital role in drug design and development by analyzing the structural parameters of molecules. Topological indices aim at the mathematical representation of a molecular structure, which is used to analyze the effectiveness of drugs and enhance the drug development process. In this study, we consider certain recently used drugs such as dexamethasone, molnupiravir, nirmatrelvir, ivermectin, ribavirin, baricitinib, favipiravir, duvelisib, L‐ascorbic acid, sofosbuvir, remdesivir, and pioglitazone for omicron, delta and other variants of coronaviruses. For these drug molecules, we propose a generalized form of reverse degree parameters and compute their associated topological indices with limiting behaviors. We undertake QSPR study on the potential of generalized reverse‐degree indices using linear and cubic regression models.

“…The degree based topological indices and QSPR analysis of drugs used to treat cancer are discussed in references [5][6][7][8]. The QSPR/QSAR analysis of the drugs used to treat COVID-19 diseases are studied in references [9][10][11][12] using degree based topological indices. Further, the QSPR analysis of drugs extended to predict the ADMET properties in references [12,13].…”

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confidence: 99%

“…The QSPR/QSAR analysis of the drugs used to treat COVID-19 diseases are studied in references [9][10][11][12] using degree based topological indices. Further, the QSPR analysis of drugs extended to predict the ADMET properties in references [12,13].…”

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confidence: 99%

Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties

Kalaimathi,

Balamurugan

2023

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Numerous viral diseases endure to develop causing serious community health issues. One of such diseases is monkeypox, which is a viral zoonotic disease, found primarily in remote areas of Central and West African countries and is sporadically spread to other countries. The virus is transmitted to people through contact with infected animals and also from person to person through respiratory droplets, bodily fluids and skin lesions of infected individuals. There are no specific drugs to treat monkeypox virus. This virus is similar to smallpox and belongs to Orthopoxvirus family. The smallpox drugs are recommended to treat monkeypox disease. There are few antiviral drugs such as Cidofovir, Valacyclovir, Famciclovir, Acyclovir, Tecovirimat, and Brincidofovir used for treating monkeypox disease. A chemical molecule/structure can be considered as a graph where is the set of atoms and is the set of bonds between the atoms. A molecular descriptor of the molecular graph/structure is a numerical value of . The numerical values of molecular descriptors are used to quantitatively describe the physical and chemical information of the molecules. In this article, density based topological descriptors are computed for the molecular graphs of the above aforesaid drugs to treat monkeypox disease to carry out QSPR analysis through the quadratic regression to predict physicochemical and ADMET properties of monkeypox drugs.