Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses

被引：1

作者：

Prinsa ^{[1
,2
]}

Saha, Supriyo ^{[2
]}

Bulbul, Md Zahidul Haque ^{[3
]}

Ozeki, Yasuhiro ^{[4
]}

Alamri, Mubarak A. ^{[5
]}

Kawsar, Sarkar M. A. ^{[3
]}

机构：

[1] Siddhartha Inst Pharm, Dept Pharmaceut Chem, Near IT Pk, Dehra Dun, Uttarakhand, India

[2] Uttaranchal Univ, Uttaranchal Inst Pharmaceut Sci, Dehra Dun 248007, Uttarakhand, India

[3] Univ Chittagong, Fac Sci, Dept Chem, Lab Carbohydrate & Nucleoside Chem LCNC, Chittagong 4331, Bangladesh

[4] Yokohama City Univ, Grad Sch Nanobio Sci, Yokohama, Kanagawa, Japan

[5] Prince Sattam Bin Abdulaziz Univ, Coll Pharm, Dept Pharmaceut Chem, Al Kharj, Saudi Arabia

来源：

JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH | 2024年 / 26卷 / 08期

关键词：

flavonoids; KRAS; molecular docking; MD simulation; ADMET; BINDING AFFINITIES; DERIVATIVES;

D O I：

10.1080/10286020.2024.2343821

中图分类号：

Q94 [植物学];

学科分类号：

071001 ;

摘要：

KRAS mutations linked with cancer. Flavonoids were docked against KRAS G12C and G12D receptors. Abyssinone III, alpha naphthoflavone, beta naphthoflavone, abyssinone I, abyssinone II and beta naphthoflavone, genistin, daidzin showed good docking scores against KRAS G12C and G12D receptors, respectively. The MD simulation data revealed that Rg, RMSD, RMSF, and SASA values were within acceptable limits. Alpha and beta naphthoflavone showed good binding energies with KRAS G12C and G12D receptors. DFT and MEP analysis highlighted the nucleophilic and electrophilic zones of best-docked flavonoids. A novel avenue for the control of KRAS G12C and G12D mutations is made possible by flavonoids. [GRAPHICS] .

引用

页码：955 / 992

页数：38

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