Virtual screening of flavonoids from Chamaecrista genus: ADME and pharmacokinetic properties, interactions of flavonoid-DNA complex by molecular docking and molecular dynamics

被引：5

作者：

Oliveira, Ana Paula S. ^{[1
]}

Lima, Daniele R. ^{[2
]}

Bezerra, Lucas L. ^{[2
]}

Monteiro, Norberto K., V ^{[2
]}

Loiola, Otilia D. ^{[1
]}

Silva, Maria Goretti, V ^{[1
,2
]}

机构：

[1] Univ Fed Ceara, Dept Organ & Inorgan Chem, Fortaleza, Ceara, Brazil

[2] Univ Fed Ceara, Dept Physicochem & Analyt Chem, Fortaleza, Ceara, Brazil

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2023年 / 41卷 / 16期

关键词：

Chamaecrista; in silico; drug-like inhibitors; tumoral DNA; molecular dynamics; ORAL BIOAVAILABILITY; DRUG DISCOVERY; BIOACTIVATION; PREDICTION; CASSANES; AUTODOCK; HUMANS;

D O I：

10.1080/07391102.2022.2124455

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

This research aimed to conduct an in silico study of compounds, mainly flavonoids, that are found in several plants, including the species of the Chamaecrista genus. The ADME properties, the drug-likeness score and properties of Lipinski and Veber rules of the molecules were determined using online databases. Based on the predicted properties, four flavonoids, apigenin, fisetin, luteolin and ononin were selected for molecular docking and dynamic simulations to study their interactions with DNA (PDB ID: 1BNA). The molecular docking showed that ononin has a high affinity for B-DNA, exhibiting a Delta G value of -9.3 kcal mol(-1), compared with the other flavonoids. The molecular dynamic simulations of the flavonoid-DNA complexes showed that the flavonoids interacted with DNA by hydrogen bonding, hydrophobic interaction and pi-stacking. The flavonoid ononin showed the best interaction energy value of -291.3490 kJ mol(-1), compared with the other flavonoids. Communicated by Ramaswamy H. Sarma

引用

页码：7677 / 7685

页数：9

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