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Future Med Chem. 2020 Jan;12(1):69-87. doi: 10.4155/fmc-2019-0206. Epub 2019 Dec 3.

ADMET profiling of geographically diverse phytochemical using chemoinformatic tools.

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Bioinformatics Division, ICMR-National Institute of Cancer Prevention & Research, I-7, Sector 39, Noida 201301, India.


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 NuBBEDB) 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.


ADMET; DataWarrior; Qikprop; anticancer; chemoinformatic tools; drug discovery; natural products; phytocompounds; pkCSM


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