title: Identification of novel antifungal lead compounds through pharmacophore modeling, virtual screening, molecular docking, antimicrobial evaluation, and gastrointestinal permeation studies.
authors.affiliation: a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
authors.forename: Aarti
authors.initials: A
authors.lastname: Singh
authors.affiliation: a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
authors.forename: Sarvesh
authors.initials: S
authors.lastname: Paliwal
authors.affiliation: a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
authors.forename: Mukta
authors.initials: M
authors.lastname: Sharma
authors.affiliation: a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
authors.forename: Anupama
authors.initials: A
authors.lastname: Mittal
authors.affiliation: a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
authors.forename: Swapnil
authors.initials: S
authors.lastname: Sharma
authors.affiliation: a Department of Pharmacy , Banasthali University , Banasthali , Rajasthan 304022 , India.
authors.forename: Neetika
authors.initials: N
authors.lastname: Tripathi
authors.affiliation: b Department of Pharmacy , GSVM Medical College , Swaroop Nagar, Kanpur , Uttar Pradesh 208002 , India.
authors.forename: Amita
authors.initials: A
authors.lastname: Tilak
mesh_terms: D058888:14-alpha Demethylase Inhibitors / Q000737:chemistry / Q000493:pharmacokinetics; D000935:Antifungal Agents / Q000737:chemistry / Q000493:pharmacokinetics*; D001228:Aspergillosis / Q000188:drug therapy* / Q000382:microbiology; D001234:Aspergillus niger / Q000187:drug effects*; D002175:Candida / Q000187:drug effects*; D002177:Candidiasis / Q000188:drug therapy* / Q000382:microbiology; D041981:Gastrointestinal Tract / Q000378:metabolism; D006801:Humans; D008024:Ligands; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D010539:Permeability; D014230:Triazoles / Q000737:chemistry / Q000493:pharmacokinetics
chemical_list: D058888:14-alpha Demethylase Inhibitors; D000935:Antifungal Agents; D008024:Ligands; D014230:Triazoles
keywords: antifungal activity; azoles; lanosterol 14α-demethylase (CYP51); molecular docking; pharmacophore modeling; virtual screening