Data on molecular docking of tautomers and enantiomers of ATTAF-1 and ATTAF-2 selectivty to the human/fungal lanosterol-14α-demethylase

Data in Brief
Hamid IrannejadSeyedeh Mahdieh Hashemi

Abstract

The data have been obtained for tautomers and enantiomers of ATTAF-1 and ATTAF-2 that were developed based on antifungal standard drugs with triazole scaffold. These compounds were docked into the human and fungal lanosterol-14α-demethylase. In order to validate the data, 8 standard triazole antifungal drugs (Fluconazole, Itraconazole, Posaconazole, Ravuconazole, Albaconazole, Voriconazole, Isavuconazole and Efinaconazole) were also docked into the human and fungal lanosterol-14α-demethylase. The binding conformations of these molecules and their interactions with lanosterol-14α-demethylase may inform the development of further small molecule lanosterol-14α-demethylase inhibitors with significant selectivity toward this enzyme. The analysis has done on the basis of type of interactions (bond type and distance). The length of the Fe-N coordination bond for (R)-N2-ATTAF-1 and (S)-N1-ATTAF-2 complexes is obtained 6.36 and 4.19 Å, respectively and about 2 Å in the other tautomer and enantiomer complexes, reflecting the lower basicity of the N-4 atom in the 1,2,4-triazole ring of (R)-N2-ATTAF-1 and (S)-N1-ATTAF-2 in comparison with the N-4 atom in the 1,2,4-triazole ring in other tautomers and enantiomers and supporting higher selec...Continue Reading

References

Feb 13, 2010·Journal of Molecular Biology·Natallia StrushkevichHee-Won Park
Mar 6, 2015·Bioorganic & Medicinal Chemistry·Seyedeh Mahdieh HashemiSaeed Emami
Mar 10, 2019·Biochimica Et Biophysica Acta. Proteins and Proteomics·Brian C MonkMikhail V Keniya

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Software Mentioned

Molegro Molecular Viewer
ChemDraw Ultra
Autodock
AutoDockTools
Discovery Studio Client

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