Volume 14, Issue 33, January - June, 2020

Evaluation of antifungal potential of synthesized metal complexes against Trichophyton tonsurans using molecular docking approach

David OM^1♦, Akeke E¹, Olagboye SA², Owabumoye JB¹

¹Department of Microbiology, Ekiti State University, Ado-Ekiti, Nigeria
²Department of Chemistry, Ekiti State University, Ado-Ekiti, Nigeria

^♦Corresponding author
Department of Microbiology, Ekiti State University, Ado-Ekiti, Nigeria Email: david.oluwole@eksu.edu.ng

ABSTRACT

In the past decades, the incidence of opportunistic fungal infections has increased tremendously and the spectrum of fungal pathogens has changed. It is therefore important to investigate new metal complexes that could be used to treat dermatophytoses. Standard chemical method was used to synthesize complexes from two metals and in silico evaluated against lanosterol 14-α-demethylase of Trichophy tontonsuran was done by AutodockVina software. The structure of the synthesized ligand was drawn and stabilized using Marvinskectch version 19.13 and saved in SDF and PDB format while the structure of the T. Tonsuran lanosterol 14-α-demethylase was obtained from the protein bank (strain XA67with RefSeq Selected Product:ADI76636.1). The melting points of Cobalt(II)(Trimethoprim)2 chloride complexes ranged range between 208 and 219 oC while their percentage yield ranged between 37 and 61 %. Cadmium (II) (trimethoprim) chloride complex yields between 45 and 64 % with lowest and highest temperature of 200 and 233 oC respectively. The result of the screening shows that CdL2H2OSO4.SCN has the highest affinity for the T. Tonsuran protein with -11.2 kcal/mol. A result similar to the standard ligand docked into the active site of the protein. Other ligands with close biding affinity to the protein are CdL2H2OSO4, CoL2ClH2O and CoL2ClH2O.SCN with -9.3, -9.3and 8.9 kcal/mol respectively. These synthesized complex metals showed a promising anti-Trichophyton potentials

Keywords: Metal complex, lanosterol 14-α-demethylase, in silico, dermatophytoses, Trichophyton

Drug Discovery, 2020, 14(33), 180-188

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