Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

被引:27
作者
Taldaev, Amir [1 ,2 ]
Terekhov, Roman [2 ]
Nikitin, Ilya [2 ]
Zhevlakova, Anastasiya [2 ]
Selivanova, Irina [2 ]
机构
[1] Inst Biomed Chem, Lab Nanobiotechnol, Pogodinskaya Str 10-8, Moscow 119121, Russia
[2] Sechenov Univ, Dept Chem, Sechenov Moscow State Med Univ 1, Moscow 119991, Russia
关键词
computer modeling; molecular modeling; cheminformatics; in silico; docking; flavonoids; phytomedicine; systematic review; limitations; bias risk; MOLECULAR DOCKING; ALPHA-GLUCOSIDASE; INHIBITORY MECHANISM; IN-VITRO; TAXIFOLIN; PROTEIN; QUERCETIN; DRUG; ANTICANCER; DIHYDROQUERCETIN;
D O I
10.3390/ijms23116023
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
Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the recommendations of PRISMA and contains information on computer modeling of the interaction of classical flavonoids with different biological targets. The review of used computational approaches is presented. Furthermore, the affinities of flavonoids to different targets that are associated with the infection, cardiovascular, and oncological diseases are discussed. Additionally, the methodology of bias risks in molecular docking research based on principles of evidentiary medicine was suggested and discussed. Based on this data, the most active groups of flavonoids and lead compounds for different targets were determined. It was concluded that flavonoids are a promising object for drug development and further research of pharmacology by in vitro, ex vivo, and in vivo models is required.
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页数:18
相关论文
共 119 条
[1]   In silico homology modeling and docking studies of RecA from Campylobacter jejuni [J].
Al-Khayyat M.Z. .
International Journal Bioautomation, 2019, 23 (01) :1-12
[2]   Structure-Based Design of Antivirals against Envelope Glycoprotein of Dengue Virus [J].
Anasir, Mohd Ishtiaq ;
Ramanathan, Babu ;
Poh, Chit Laa .
VIRUSES-BASEL, 2020, 12 (04)
[3]   A practical guide to large-scale docking [J].
Bender, Brian J. ;
Gahbauer, Stefan ;
Luttens, Andreas ;
Lyu, Jiankun ;
Webb, Chase M. ;
Stein, Reed M. ;
Fink, Elissa A. ;
Balius, Trent E. ;
Carlsson, Jens ;
Irwin, John J. ;
Shoichet, Brian K. .
NATURE PROTOCOLS, 2021, 16 (10) :4799-4832
[4]   Binding aspects of dietary flavone, luteolin, with polymorphic forms of natural DNA: a spectroscopic and molecular docking approach [J].
Bhuiya, Sutanwi ;
Haque, Lucy ;
Dutta, Taniya ;
Chowdhury, Susmita ;
Das, Suman .
NEW JOURNAL OF CHEMISTRY, 2019, 43 (01) :249-260
[5]   Inhibitory effects of the dietary flavonoid quercetin on the enzyme activity of zinc(II)-dependent yeast alcohol dehydrogenase: Spectroscopic and molecular docking studies [J].
Bhuiya, Sutanwi ;
Hague, Lucy ;
Pradhan, Ankur Bikash ;
Das, Suman .
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 2017, 95 :177-184
[6]   COMPARISON OF PROTEIN STRUCTURES DETERMINED BY NMR IN SOLUTION AND BY X-RAY-DIFFRACTION IN SINGLE-CRYSTALS [J].
BILLETER, M .
QUARTERLY REVIEWS OF BIOPHYSICS, 1992, 25 (03) :325-377
[7]   Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study [J].
Bitew, Mamaru ;
Desalegn, Tegene ;
Demissie, Taye B. ;
Belayneh, Anteneh ;
Endale, Milkyas ;
Eswaramoorthy, Rajalakshmanan .
PLOS ONE, 2021, 16 (12)
[8]  
Bossel H., 2018, MODELING SIMULATION, P3
[9]   Taxifolin Resensitizes Multidrug Resistance Cancer Cells via Uncompetitive Inhibition of P-Glycoprotein Function [J].
Chen, Hsiu-Ju ;
Chung, Yun-Lung ;
Li, Chia-Ying ;
Chang, Ying-Tzu ;
Wang, Charles C. N. ;
Lee, Hsiang-Yen ;
Lin, Hui-Yi ;
Hung, Chin-Chuan .
MOLECULES, 2018, 23 (12)
[10]   Beware of docking! [J].
Chen, Yu-Chian .
TRENDS IN PHARMACOLOGICAL SCIENCES, 2015, 36 (02) :78-95