ADMET profiling of geographically diverse phytochemical using chemoinformatic tools

被引：47

作者：

Fatima, Shehnaz ^{[1
]}

Gupta, Payal ^{[1
]}

Sharma, Shilpa ^{[1
]}

Sharma, Ashish ^{[1
]}

Agarwal, Subhash M. ^{[1
]}

机构：

[1] ICMR Nat Inst Canc Prevent & Res, Bioinformat Div, I-7,Sect 39, Noida 201301, India

来源：

FUTURE MEDICINAL CHEMISTRY | 2020年 / 12卷 / 01期

关键词：

ADMET; anticancer; chemoinformatic tools; DataWarrior; drug discovery; natural products; phytocompounds; pkCSM; Qikprop; IN-SILICO PREDICTION; NATURAL-PRODUCTS; HUMAN CYTOCHROMES-P450; ORAL BIOAVAILABILITY; DRUG-METABOLISM; VITRO; PERMEABILITY; SOLUBILITY; CHEMISTRY; DISCOVERY;

D O I：

10.4155/fmc-2019-0206

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Aim: Phytocompounds are important due to their uniqueness, however, only few reach the development phase due to their poor pharmacokinetics. Therefore, preassessing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties is essential in drug discovery. Methodology: Biologically diverse databases (Phytochemica, SerpentinaDB, SANCDB and NuBBE(DB)) covering the region of India, Brazil and South Africa were considered to predict the ADMET using chemoinformatic tools (Qikprop, pkCSM and DataWarrior). Results: Screening through each of pharmacokinetic criteria resulted in identification of 24 compounds that adhere to all the ADMET properties. Furthermore, assessment revealed that five have potent anticancer biological activity against cancer cell lines. Conclusion: We have established an open-access database (ADMET-BIS) to enable identification of promising molecules that follow ADMET properties and can be considered for drug development.

引用

页码：69 / 87

页数：19

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