Partitioning Pattern of Natural Products Based on Molecular Properties Descriptors Representing Drug-Likeness
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Department of Inorganic Chemistry, Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd., 1164 Sofia, Bulgaria
2
Department of Analytical Chemistry, Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd., 1164 Sofia, Bulgaria
*
Author to whom correspondence should be addressed.
Academic Editor: Markus Meringer
Symmetry 2021, 13(4), 546; https://doi.org/10.3390/sym13040546
Received: 7 March 2021
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Revised: 23 March 2021
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Accepted: 24 March 2021
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Published: 26 March 2021
(This article belongs to the Collection Feature Papers in Chemistry)
A cheminformatics procedure for a partitioning model based on 135 natural compounds including Flavonoids, Saponins, Alkaloids, Terpenes and Triterpenes with drug-like features based on a descriptors pool was developed. The knowledge about the applicability of natural products as a unique source for the development of new candidates towards deadly infectious disease is a contemporary challenge for drug discovery. We propose a partitioning scheme for unveiling drug-likeness candidates with properties that are important for a prompt and efficient drug discovery process. In the present study, the vantage point is about the matching of descriptors to build the partitioning model applied to natural compounds with diversity in structures and complexity of action towards the severe diseases, as the actual SARS-CoV-2 virus. In the times of the de novo design techniques, such tools based on a chemometric and symmetrical effect by the implied descriptors represent another noticeable sign for the power and level of the descriptors applicability in drug discovery in establishing activity and target prediction pipeline for unknown drugs properties.
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Keywords:
descriptors; chemometric; natural products; classification; drug-likeness
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MDPI and ACS Style
Nedyalkova, M.; Simeonov, V. Partitioning Pattern of Natural Products Based on Molecular Properties Descriptors Representing Drug-Likeness. Symmetry 2021, 13, 546. https://doi.org/10.3390/sym13040546
AMA Style
Nedyalkova M, Simeonov V. Partitioning Pattern of Natural Products Based on Molecular Properties Descriptors Representing Drug-Likeness. Symmetry. 2021; 13(4):546. https://doi.org/10.3390/sym13040546
Chicago/Turabian StyleNedyalkova, Miroslava, and Vasil Simeonov. 2021. "Partitioning Pattern of Natural Products Based on Molecular Properties Descriptors Representing Drug-Likeness" Symmetry 13, no. 4: 546. https://doi.org/10.3390/sym13040546
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