Natural Science > Chemistry > DG CY2020 8131 2

Research Title Molecular Docking and ADME-Tox-guided Synthesis of Azolee-Based Anti-Infective Agents (Formerly: Project 2. Lead Optimization, Molecular Docking and ADMETox Studies of Imidazole- Based Antifungal Agents) (Year 2 of 3)
Research Personnel Leader:

Research Duration Start:
1 July 2019
30 June 2022
Research Location UPD-IC
Research Description The project aims to conduct synthesis and in silico studies to optimize lead compounds’ structures and obtain preclinical candidates with optimum efficacy against some fungal species and with desirable physicochemical, biophysical, pharmacokinetic, and toxicity profile. In the Phase 1 of the synthesis of antifungal agents, a total of 28 ionic liquids (ILs) were synthesized by sonochemical and resinfacilitated methods. Among them, 27 of the synthesized ILs were screened to be active by disk diffusion assays against C. albicans, which is one of the most common fungi that cause mild to severe infections in humans. Some of the ILs were also proven to be active against A. flavus, which is another pathogenic fungus behind some human ailments. Determination of the Minimum Inhibitory Concentrations (MICs) of the active ILs against Candida albicans further verified the potency of three ionic liquids wherein the findings resulted to a much lower than the 50 ppm-limit set for topical agents and thus prove the excellent antifungal activity of the synthesized ILs.
Research Objectives a. To synthesize, purify, and characterize the derivatized imidazole-based lead compounds guided by in silico studies and ADME-Tox data; b. To determine the minimum inhibitory concentrations of the synthesized compounds; and c. To assess the preliminary toxicities of the synthesized compounds through nephroand hepatotoxicity assays.
Research Beneficiary(ies) a. Biotechnology, pharmaceutical companies, and other private investors who will commercialize the products after the technology transfer b. Scientists/researchers who will contribute to use the infrastructures and validated protocols c. Possible standards for herbal industries
Research Accoplishments [CY 2019] 1) At least 2 Scopus-indexed or International Journal publications; 2) At least 1 International Conference Presentation; 3) At least 2 National Conference Presentations; 4) Proprietary information and patent applications for the synthesized compounds; 5) At least 1 antifungal agent for pre-clinical and clinical trials and licensing; 6) At least 2 thesis students trained and mentored; 7) Establishment of R&D facility on green synthesis of bioactive compounds.
Total Research Cost ₱3,300,600.80
Research Agencies Funding:


Research Budget Breakdown Year:
Year Funded:
Total Cost
Date Released
Amount Released

Code DG CY2020 8131 1
KRA Code
Priority Thrust DOST

Sector Natural Sciences
Actual Sector Chemistry
Related sectors Medical Science
Entry revision: February 2021