Molecular Docking Evaluation of the Desert Truffles as Potent Antifungal Inhibitors
Ghassab M. Al-Mazaideh
*
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin, Saudi Arabia.
Farhan K. Al-Swailmi
Department of Pharmacy Practice, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin, Saudi Arabia.
Mujeeb Ur Rehman Parrey
Department of Surgery, Faculty of Medicine, Northern Border University, Arar, Saudi Arabia.
*Author to whom correspondence should be addressed.
Abstract
The research investigated the possible antifungal behavior of forty-four truffles bioactive compounds conducted to investigate the interaction modes of these inhibitors against three different types of the fungal proteins: Candida albicans, Blastomyces dermatitidis, and Ganoderma microsporum. The applied method in contrast to ketoconazole and griseofulvin revealed the possible anti-fungal agents ergosterol, Catechin gallate and rutin. With respect to Candida Albicans, the maximum possible binding energy was ergosterol (-11.75 Kcal/mol), followed then by catechin gallate (-11.46 Kcal/mol) then rutin (-9.90 Kcal/mol). Compared to Blastomyces, Ganoderma microsporum fungal protein with most negative binding energy among other components of the truffle is found to be of a relatively similar behavior for the same compounds. Ergosterol demonstrated the highest binding capacity for dermatitidis, while rutin scored the lowest against Ganoderma microsporum. The possible anti-fungal components of desert truffle have yet to be studied in vitro in the future.
Keywords: Molecular docking, Deseret truffles, Candida albicans, Blastomyces dermatitidis, ganoderma microsporum.