A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive

Vieira, Diego Freire; Borges, Igor D.; Aguiar, Antônio S. N.; Duarte, Vitor S.; D’Oliveira, Giulio D. C.; Vaz, Wesley F.; Costa, Rogério F.; Pérez, Caridad N.; Napolitano, Hamilton B.

doi:10.1016/j.molstruc.2022.134736

Cited by 4 publications

(1 citation statement)

References 68 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[38][39][40][41] The ability to prevent free-radical-induced oxidative damage is related to their potential antioxidant activity, and the antiproliferation of microorganism action for this class of molecules means that chalcones are used in several areas, such as drugs, 40,[42][43][44] food preservatives, 45,46 and recently in studies as additives for biofuels. 42,[47][48][49][50][51] The structure-activity relationship of a molecule is often favored by substitution with bioactive chemical groups, which can potentiate the molecular activity. [52][53][54] The sulfonamide group is an example of a chemical group that is reported in the literature to have several biological properties, including antimicrobial [55][56][57] and antioxidant activities.…”

Section: Introductionmentioning

confidence: 99%

Arylsulfonamide chalcones as alternatives for fuel additives: antioxidant activity and machine learning protocol studies

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Arylsulfonamide chalcones as alternatives for fuel additives: antioxidant activity and machine learning protocol studies

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

Effects of chlorine and nitro groups on the crystal structure of novel 4-quinolinone derivatives from sulfonamide chalcone

Ternavisk,

Custodio,

D'Oliveira

et al. 2024

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes

de Aguiar,

da Costa Rodrigues,

Rocha

et al. 2024

J. Comput. Biophys. Chem.

View full text Add to dashboard Cite

Cancer is one of the leading causes of death worldwide and one of the top four causes of premature death in most countries. Several studies have shown that secondary metabolites found in medicinal plants have anticancer, antimutagenic, anti-genotoxic, and chemopreventive effects. Ethnobotany knowledge points to Morinda lucida, Momordica charantia, and Vernonanthura polyanthes as anticancer plants, turning them into promising candidates for cancer treatment. This study analyzed M. lucida, M. charantia, and V. polyanthes compounds to identify potential antioxidant, chemopreventive, and anticancer agents through in silico analysis. We performed pharmacokinetics, biological activities, and toxicological predictions besides molecular docking. Theoretical calculations on thermodynamic grounds of the antioxidant properties were determined using density functional theory. The molecules damnacanthal, momordicin I, and quercetin-3-[Formula: see text]-rutinoside identified in M. lucida, M. charantia, and V. polyanthes, respectively, presented good anticancer potential and were chosen for the molecular docking study and DFT calculations. According to Lipinski’s criteria, damnacanthal, momordicin I, and quercetin-3-[Formula: see text]-rutinoside were classified as potential drugs, especially for the pharmacokinetics criteria. Damnacanthal and momordicin I had high absorption in the gastrointestinal treatment, while quercetin-3-[Formula: see text]-rutinoside had low absorption. These compounds also demonstrated antineoplastic, antimutagenic, and cancer-preventive activity, according to the in silico analysis. In this sense, damnacanthal, momordicin I, and quercetin-3-[Formula: see text]-rutinoside were chosen to test their potential interactions with the beta estrogen receptor, vascular endothelial growth factor receptor 2, and xanthine dehydrogenase, respectively, and intermolecular interactions were determined. Regarding the antioxidant potential of the structures, two different mechanisms were scrutinized with the help of their respective molecular descriptors, such as hydrogen atom transfer (HAT) and one-electron transfer (ET). In conclusion, this computational study revealed that damnacanthal, momordicin I, and quercetin-3-[Formula: see text]rutinoside are promising chemoprotective and anticancer molecules with favorable pharmacokinetics and toxicological properties.

show abstract

A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive

Cited by 4 publications

References 68 publications

Arylsulfonamide chalcones as alternatives for fuel additives: antioxidant activity and machine learning protocol studies

Arylsulfonamide chalcones as alternatives for fuel additives: antioxidant activity and machine learning protocol studies

Effects of chlorine and nitro groups on the crystal structure of novel 4-quinolinone derivatives from sulfonamide chalcone

Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes

Contact Info

Product

Resources

About