Pryazolylpyridine and Triazolylpyridine derivative of hydroxychloroquine as Potential Therapeutic against COVID-19: Theoretical Evaluation

Omar, Ruwida M. K; Najar, Adel; Bobtaina, Eman; Elsheikh, Awad F.

doi:10.22270/jddt.v10i4-s.4298

Cited by 7 publications

(2 citation statements)

References 12 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, there is no consensus on their efficacy in treating COVID-19 infection. Many investigations are being conducted on these medications and their derivatives in order to employ them in the treatment of COVID-19 disease and to develop novel COVID-19 disease drugs [6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Kirmani

Ali

Ahmad

2022

Journal of Chemistry

View full text Add to dashboard Cite

SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. This has grown into a huge public health issue that has affected people all around the world. Presently, there is no specific antiviral treatment for COVID-19. To tackle the outbreak, a number of drugs are being explored or have been utilized based on past experience. A molecular descriptor (or topological index) is a numerical value that describes a compound’s molecular structure and has been successfully employed in many QSPR/QSAR investigations to represent several physicochemical attributes. In order to determine topological characteristics of graphs, coindices (topological) take nonadjacent pair of vertices into account. In this study, we introduced CoM-polynomial and numerous degree-based topological coindices for several antiviral medicines such as lopinavir, ritonavir remdesivir, hydroxychloroquine, chloroquine, theaflavin, thalidomide, and arbidol which were studied using the CoM-polynomial approach. In the QSPR model, the linear regression approach is used to analyze the relationships between physicochemical properties and topological coindices. The findings show that the topological coindices under investigation have a substantial relationship with the physicochemical properties of possible antiviral medicines in question. As a result, topological coindices may be effective tools for studying antiviral drugs in the future for QSPR analyses.

show abstract

Section: Introductionmentioning

confidence: 99%

Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Kirmani

Ali

Ahmad

2022

Journal of Chemistry

View full text Add to dashboard Cite

show abstract

“…We [1,2] and others [3][4][5] have been interested in designing and making new molecules that have biological activities, medicinal uses, coordination behaviors [6][7][8] and studying their properties computationally. However, it is very important to find effective and safe drugs that can target the virus and/or change how the immune system responds [9].…”

Section: Introductionmentioning

confidence: 99%

Untitled

2023

J. Med. Chem. Sci.

View full text Add to dashboard Cite

Based on the core unit of chloroquine, new types of N-heterocyclic compounds that are fused together have been made. The compounds were put into two groups. In series A, the five-member hetero-rings were directly connected to the core unit, while in series B, the CH2 group was used to make the five-member ring more flexible (series B). Using the Gaussian 09 programme, the DFT method with hybrid correlation functional (B3LYP) and 6-311 (d, p) basis sets were used to figure out how to optimize and measure the quantum chemical properties of molecules. The molecular overeating environment (MOE) programme is used to study molecular docking. The binding of flexible compounds shows that AC8, AC10, AC3, and AC5 have the strongest binding affinities compared to the other candidates, while the rigid molecules ARC10 and ARC6 have the lowest binding affinities. In general, the results of the binding affinity showed that the drugs and receptors being studied might have anti-Covid-19 properties. Likewise, the flexible compounds AC8, AC10, AC3, and AC5 had the lowest Ki values of those made and could be used as a treatment. Our virtual physicochemical evaluation of all compounds in series A and B showed that all of them met the limits for molecular weight, lipophilicity (MLogP 4.15, the octanol-water partition coefficient), and water solubility. In addition to MR, the number of H-bond acceptors and the PSA were both within the acceptable range. It seems that the number of rotatable bonds is the only physicochemical property that separates the compounds in series B. The scores of compounds AC3, AC4, AC7, AC8, AC11, and AC12 are outside the acceptable range when compared to the results of chloroquine as the parent compound.

show abstract

Computer-based identification of potential compounds fromSalviae miltiorrhizaeagainst Neirisaral adhesion A regulatory protein

Rafi¹,

Al-Khafaji

Tok

et al. 2020

Journal of Biomolecular Structure and Dynamics

View full text Add to dashboard Cite

Pryazolylpyridine and Triazolylpyridine derivative of hydroxychloroquine as Potential Therapeutic against COVID-19: Theoretical Evaluation

Cited by 7 publications

References 12 publications

Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Untitled

Computer-based identification of potential compounds fromSalviae miltiorrhizaeagainst Neirisaral adhesion A regulatory protein

Contact Info

Product

Resources

About