Targeting the Secreted Aspartic Proteinase (SAP-1) Associated with Virulence in C. albicans by C. cassia Bio-compounds: A Computational Approach

ABSTRACT

Evaluation of the drug ligand interactions between the C. cassia bio-compounds with the SAP-1 in C. albicans to explore the inhibitory medicinal potential of C. cassia bio-compounds by a computational approach is performed in the present investigation. Antimicrobial assay was done using agar well diffusion method with the crude aqueous and ethanolic extracts of the dried barks of C. cassia against C. albicans. 2D & 3D structures of the active bio-compounds of C. cassia were optimized and the 3D structure of SAP-1 was retrieved from the PDB data bank. In-silico inhibitory potential of the selected C. cassia biocompounds against SAP-1 was done by Auto Dock 2.0 and was visualized with Accelrys discovery studio visualizing tool with the assessment of the molecular properties of the ligands against SAP-1 by molinspiration calculations and further assessment for their drug likeliness. In-vitro analysis showed a promising anti-fungal activity of C. cassia extracts against C. albicans. Cinnamoyl E-acetate and Eugenyl acetate seem to possess promising inhibitory effect to target SAP-1 with a least binding energy of –5.33 and -5.21 Kcal/mol with four hydrogen bonds respectively. Molinspiration assessments showed zero violations for all the C. cassia compounds with the TPSA scores of <140 Å towards the best oral bioavailability. The findings of the study emphasize that cinnamaldehyde, cinnamoyal acetate and eugenol from C. cassia seem to possess a promising inhibitory effect against SAP-1 of C. albicans suggesting the medicinal value of the spice against SAP-1