Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach

Raza, Muhammad Asam; Farwa, Umme; Ishaque, Fatima; Al‐Sehemi, Abdullah G.

doi:10.1016/j.compbiolchem.2023.107827

Cited by 6 publications

(3 citation statements)

References 77 publications

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“…Furthermore, energy gap (Egap), electron affinity (A), ionization potential (I), chemical potential (µ), softness (S), hardness (η), electrophilicity (ω), and electronegativity (Χ) properties of a chemical compound might be computed with the EHOMO and ELUMO values. Such those properties are the main parameters indicating biological reactivity profiles of chemical compounds [33]. [47].…”

Section: Resultsmentioning

confidence: 99%

“…In order to analyze their biological reactivities, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels were analyzed in GaussView. Biological reactivity profiles of the compounds were analyzed with calculation of electron affinity (A = -ELUMO), ionization potential (I = -EHOMO), energy gap (Egap = ELUMO -EHOMO), hardness (η = (I-A)/2), softness (S = 1/η), chemical potential (µ = -(I+A)/2), and electrophilicity (ω = µ2/2η) features of the substances [33]. Once to complete DFT analysis, molecular electrostatic surface potential (MESP) features of the geometrically minimized compounds were analyzed with Avagadro molecular visualization software [34].…”

Section: Geometry Optimization Dft Calculation and Molecular Electros...mentioning

confidence: 99%

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Selective Binding Profiles of Curcumin Derivatives to G-Quadruplex (G4) Structures Found in Human Oncogene Promoters

Portakal

2024

Turkish Computational and Theoretical Chemistry

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G-Quadruplex (G4) structures are special significant DNA topologies formed by accumulation of G-tetrads which are planar structures of four guanine residues interacting with hydrogen bonds through Hoogsten edges around monovalent cations such as potassium (K) or sodium (Na). While these special topologies are mostly observed in telomere regions, they might be found over regulatory regions of the genes such as promoter, enhancer etc. In addition, since that various oncogenes carry G4 structures over their promoters, it’s highlighted that G4s have significant role over cancer prognosis through regulation of expression level. To date, binding profiles of curcumin having great antioxidant and anti-inflammatory properties and its derivatives to G4s found in telomere regions and promoter of c-Myc were discovered. As such, to discover selective binding profiles of curcumin derivatives to G4s found in promoters of various oncogenes such as c-Myc, c-KIT, hTERT, RET, VEGF, and PARP1 have quite potential in the drug design for several cancer types. In light of these information, 18 curcumin derivatives from ZINC15 database were docked to related G4 structures. ADME and toxicity properties of all derivatives were analyzed and biological reactivity as well as molecular electrostatic surface potential (MESP) features of totally 4 derivatives (C11, C13, C14, and C15) exhibiting selective binding pattern to certain G4s were analyzed with density functional theory (DFT) method.

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Section: Resultsmentioning

confidence: 99%

Section: Geometry Optimization Dft Calculation and Molecular Electros...mentioning

confidence: 99%

Selective Binding Profiles of Curcumin Derivatives to G-Quadruplex (G4) Structures Found in Human Oncogene Promoters

Portakal

2024

Turkish Computational and Theoretical Chemistry

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“…SMILES of CFA was used as input for generation of ADMET and drug-likeliness properties [17]. Properties like lipophilicity, penetration, absorption, permeability and violation of Lipinski's rule of ve was checked in this process [18,19]. c. Identi cation of CFA targets:…”

Section: Introductionmentioning

confidence: 99%

Caffeic acid, a dietary polyphenol pre-sensitizes PDAC to chemotherapeutic drug

Gupta

Tak

Rathore

et al. 2023

Preprint

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Purpose: Resistance to chemotherapeutics is an eminent cause which leads for search of options that help in diminution of Pancreatic Ductal Adenocarcinoma (PDAC) by overcoming resistance issues. Caffeic acid (CFA), a polyphenol occurring in many dietary foods is known to show anti-diabetic and anticancer properties potential.Methods: To unveil effect of CFA on PDAC we carried out this research in PDAC cells, following which we checked combination effect of CFA and chemotherapeutics and pre-sensitization effects of CFA. Multitudinous web-based approaches were applied for identifying CFA targets in PDAC and then getting their interconnections.Results and conclusions: Subsequently, we manifested CFA affects by in-vitro analysis showing IC50 concentrations of 37.37µM and 15.06µM on Panc-1 and Mia-PaCa-2 respectively. Combination index of CFA with different drugs was explored that gave no significant results leading to further investigate pre-sensitizing effects. CFA pre-sensitization reduced IC50 concentration of doxorubicin in both PDAC cell lines which also triggered ROS generation determined by DCFH-DA assay. Gene expression analysis revealed that CFA acts differently on both cell lines and triggers distinct signalling to overcome resistance. Collectively, this study investigated role of CFA as PDAC therapeutics and explored mechanism in mitigating resistance of PDAC by sensitizing to chemotherapeutics.

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Ligand and structure-based virtual screening approaches in drug discovery: minireview

da Rocha,

de Sousa,

da Silva Mendes

et al. 2024

Mol Divers

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Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach

Cited by 6 publications

References 77 publications

Selective Binding Profiles of Curcumin Derivatives to G-Quadruplex (G4) Structures Found in Human Oncogene Promoters

Selective Binding Profiles of Curcumin Derivatives to G-Quadruplex (G4) Structures Found in Human Oncogene Promoters

Caffeic acid, a dietary polyphenol pre-sensitizes PDAC to chemotherapeutic drug

Ligand and structure-based virtual screening approaches in drug discovery: minireview

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