The potential role of in silico approaches to identify novel bioactive molecules from natural resources


OLĞAÇ A. , ERDOĞAN ORHAN İ. , BANOĞLU E.

FUTURE MEDICINAL CHEMISTRY, vol.9, no.14, pp.1663-1684, 2017 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Review
  • Volume: 9 Issue: 14
  • Publication Date: 2017
  • Doi Number: 10.4155/fmc-2017-0124
  • Title of Journal : FUTURE MEDICINAL CHEMISTRY
  • Page Numbers: pp.1663-1684
  • Keywords: chemical space, cheminformatics, molecular docking, molecular dynamics, molecular fingerprints, natural products, target fishing, virtual screening, FARNESOID-X-RECEPTOR, TRADITIONAL CHINESE MEDICINE, VIRTUAL SCREENING STRATEGIES, PROTEIN-KINASE CK2, AIDED DRUG DESIGN, BILE-ACID BINDING, REVERSE PHARMACOGNOSY, IMMUNOMODULATORY ACTIVITY, MACROMOLECULAR TARGETS, DNA METHYLTRANSFERASE

Abstract

In recent years, integration of in silico approaches to natural product ( NP) research reawakened the declined interest in NP-based drug discovery efforts. In particular, advancements in cheminformatics enabled comparison of NP databases with contemporary small-molecule libraries in terms of molecular properties and chemical space localizations. Virtual screening and target fishing approaches were successful in recognizing the untold macromolecular targets for NPs to exploit the unmet therapeutic needs. Developments in molecular docking and scoring methods along with molecular dynamics enabled to predict the target-ligand interactions more accurately taking into consideration the remarkable structural complexity of NPs. Hence, innovative in silico strategies have contributed valuably to the NP research in drug discovery processes as reviewed herein.