The use of computational chemistry techniques has led to notable advances in the structural and pharmacological investigation of organic compounds. The combination of quantum mechanical (QM) approaches with experimental methods (e. g., NMR spectroscopy) has contributed to the configurational and conformational structural assignment of the investigated items. Once this information has been obtained, in silico tools have been employed for assessing the pharmacological features of natural and synthetic molecules, especially those lacking precise information about their interacting macromolecules. With this aim, we have developed and implemented the Inverse Virtual Screening (IVS) computational methodology for addressing the target identification task. This minireview focuses on the key technical information and on successful examples about the convenient and fast use of such computational methods in the frame of the drug repositioning and the discovery of anti-inflammatory/anti-cancer agents.

Addressing the Target Identification and Accelerating the Repositioning of Anti-Inflammatory/Anti-Cancer Organic Compounds by Computational Approaches

Lauro G.
;
Bifulco G.
2021

Abstract

The use of computational chemistry techniques has led to notable advances in the structural and pharmacological investigation of organic compounds. The combination of quantum mechanical (QM) approaches with experimental methods (e. g., NMR spectroscopy) has contributed to the configurational and conformational structural assignment of the investigated items. Once this information has been obtained, in silico tools have been employed for assessing the pharmacological features of natural and synthetic molecules, especially those lacking precise information about their interacting macromolecules. With this aim, we have developed and implemented the Inverse Virtual Screening (IVS) computational methodology for addressing the target identification task. This minireview focuses on the key technical information and on successful examples about the convenient and fast use of such computational methods in the frame of the drug repositioning and the discovery of anti-inflammatory/anti-cancer agents.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/4771287
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 3
social impact