Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200627162> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W4200627162 endingPage "5796" @default.
- W4200627162 startingPage "5785" @default.
- W4200627162 abstract "Aspergillus fumigatus is a dangerous opportunistic pathogen that causes severe consequences for human beings when its conidia are inhaled. Several inhibitory drugs have recently been suggested to eradicate these fungi by inhibiting the cytochrome P450 sterol 14-alpha demethylase B (CYP51B). These drugs are designed to exhibit high specificity to the heme that is incorporated in the active site of this enzyme. Though effective binding with heme can be achieved, administration of these drugs can be accompanied by variable risks to the user’s health. Series of in silico screenings were conducted to find out more eligible drug-like compounds to inhibit CYP51B-heme with fewer side effects on patients. Using stringent ZINCPharmer restrictions, seventeen compounds were found to have efficient binding to the heme group of CYP51B. Their effectiveness against CYP51B was tested using molecular docking, drug-likeness prediction, and molecular dynamics (MD) simulation. One compound (ZINC000015774018 or molecule-8) was found to inhibit the heme group with better drug-likeness than that found in the other sixteen drug-like compounds. MD simulations showed that this ligand introduced stabilized interactions with the targeted protein upon interacting with its heme and amino acid residues. Thus it may be used as a potent antifungal inhibitor against A. fumigatus." @default.
- W4200627162 created "2021-12-31" @default.
- W4200627162 date "2021-10-22" @default.
- W4200627162 modified "2023-09-26" @default.
- W4200627162 title "In silico Discovery of a New Potent Inhibitor for Sterol 14-alpha Demethylase as a Promising Antifungal Drug against Aspergillus fumigatus Infection" @default.
- W4200627162 doi "https://doi.org/10.33263/briac125.57855796" @default.
- W4200627162 hasPublicationYear "2021" @default.
- W4200627162 type Work @default.
- W4200627162 citedByCount "0" @default.
- W4200627162 crossrefType "journal-article" @default.
- W4200627162 hasBestOaLocation W42006271621 @default.
- W4200627162 hasConcept C104317684 @default.
- W4200627162 hasConcept C116569031 @default.
- W4200627162 hasConcept C159110408 @default.
- W4200627162 hasConcept C170493617 @default.
- W4200627162 hasConcept C181199279 @default.
- W4200627162 hasConcept C185592680 @default.
- W4200627162 hasConcept C2775905019 @default.
- W4200627162 hasConcept C2776217839 @default.
- W4200627162 hasConcept C2778163477 @default.
- W4200627162 hasConcept C2778718757 @default.
- W4200627162 hasConcept C2779175654 @default.
- W4200627162 hasConcept C2779548794 @default.
- W4200627162 hasConcept C2779787849 @default.
- W4200627162 hasConcept C2780035454 @default.
- W4200627162 hasConcept C2991737395 @default.
- W4200627162 hasConcept C41183919 @default.
- W4200627162 hasConcept C41685203 @default.
- W4200627162 hasConcept C526171541 @default.
- W4200627162 hasConcept C55493867 @default.
- W4200627162 hasConcept C56173144 @default.
- W4200627162 hasConcept C71924100 @default.
- W4200627162 hasConcept C74187038 @default.
- W4200627162 hasConcept C86803240 @default.
- W4200627162 hasConcept C89423630 @default.
- W4200627162 hasConcept C98274493 @default.
- W4200627162 hasConceptScore W4200627162C104317684 @default.
- W4200627162 hasConceptScore W4200627162C116569031 @default.
- W4200627162 hasConceptScore W4200627162C159110408 @default.
- W4200627162 hasConceptScore W4200627162C170493617 @default.
- W4200627162 hasConceptScore W4200627162C181199279 @default.
- W4200627162 hasConceptScore W4200627162C185592680 @default.
- W4200627162 hasConceptScore W4200627162C2775905019 @default.
- W4200627162 hasConceptScore W4200627162C2776217839 @default.
- W4200627162 hasConceptScore W4200627162C2778163477 @default.
- W4200627162 hasConceptScore W4200627162C2778718757 @default.
- W4200627162 hasConceptScore W4200627162C2779175654 @default.
- W4200627162 hasConceptScore W4200627162C2779548794 @default.
- W4200627162 hasConceptScore W4200627162C2779787849 @default.
- W4200627162 hasConceptScore W4200627162C2780035454 @default.
- W4200627162 hasConceptScore W4200627162C2991737395 @default.
- W4200627162 hasConceptScore W4200627162C41183919 @default.
- W4200627162 hasConceptScore W4200627162C41685203 @default.
- W4200627162 hasConceptScore W4200627162C526171541 @default.
- W4200627162 hasConceptScore W4200627162C55493867 @default.
- W4200627162 hasConceptScore W4200627162C56173144 @default.
- W4200627162 hasConceptScore W4200627162C71924100 @default.
- W4200627162 hasConceptScore W4200627162C74187038 @default.
- W4200627162 hasConceptScore W4200627162C86803240 @default.
- W4200627162 hasConceptScore W4200627162C89423630 @default.
- W4200627162 hasConceptScore W4200627162C98274493 @default.
- W4200627162 hasIssue "5" @default.
- W4200627162 hasLocation W42006271621 @default.
- W4200627162 hasOpenAccess W4200627162 @default.
- W4200627162 hasPrimaryLocation W42006271621 @default.
- W4200627162 hasRelatedWork W2054010174 @default.
- W4200627162 hasRelatedWork W2087008292 @default.
- W4200627162 hasRelatedWork W2225884786 @default.
- W4200627162 hasRelatedWork W2521453361 @default.
- W4200627162 hasRelatedWork W2775725165 @default.
- W4200627162 hasRelatedWork W2804017599 @default.
- W4200627162 hasRelatedWork W2885291768 @default.
- W4200627162 hasRelatedWork W3136618992 @default.
- W4200627162 hasRelatedWork W4200627162 @default.
- W4200627162 hasRelatedWork W4233386821 @default.
- W4200627162 hasVolume "12" @default.
- W4200627162 isParatext "false" @default.
- W4200627162 isRetracted "false" @default.
- W4200627162 workType "article" @default.