Identification of novel antifungal lead compounds through pharmacophore modeling, virtual screening, molecular docking, antimicrobial evaluation, and gastrointestinal permeation studies

J Biomol Struct Dyn. 2017 Aug;35(11):2363-2371. doi: 10.1080/07391102.2016.1218369. Epub 2016 Aug 16.

Authors

Aarti Singh¹, Sarvesh Paliwal¹, Mukta Sharma¹, Anupama Mittal¹, Swapnil Sharma¹, Neetika Tripathi¹, Amita Tilak²

Affiliations

¹ a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
² b Department of Pharmacy , GSVM Medical College , Swaroop Nagar, Kanpur , Uttar Pradesh 208002 , India.

PMID: 27464511
DOI: 10.1080/07391102.2016.1218369

No abstract available

Keywords: antifungal activity; azoles; lanosterol 14α-demethylase (CYP51); molecular docking; pharmacophore modeling; virtual screening.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

14-alpha Demethylase Inhibitors / chemistry
14-alpha Demethylase Inhibitors / pharmacokinetics
Antifungal Agents / chemistry
Antifungal Agents / pharmacokinetics*
Aspergillosis / drug therapy*
Aspergillosis / microbiology
Aspergillus niger / drug effects*
Candida / drug effects*
Candidiasis / drug therapy*
Candidiasis / microbiology
Gastrointestinal Tract / metabolism
Humans
Ligands
Microbial Sensitivity Tests
Models, Molecular
Molecular Docking Simulation*
Permeability
Triazoles / chemistry
Triazoles / pharmacokinetics

Substances

14-alpha Demethylase Inhibitors
Antifungal Agents
Ligands
Triazoles