Natural Science > Chemistry > DG CY2020 8135 1

Research Title Computer-Aided Drug Design of Natural Products-Based, Peptide- Based, and Synthetic Antidiabetic, Antifungal, and Anticancer Lead Compounds and Derivatives (Year 2 of 3)
Research Personnel Leader:

Research Duration Start:
1 July 2019
31 August 2022
Research Location UPD-IC
Research Description The project aims at optimizing the activity of candidate compounds on the respective proteins using compounds on the respective proteins using computational means. Computer-aided drug design, as a complementary approach in drug discovery, offers a fast and in-depth way to screen and improve natural compounds. This project is in support of the other component projects under the program. It will provide parallel and additional data to maximize the yield of necessary information on synthesized and tested compounds. The project also aims to develop the capacity of computeraided drug design research in the country by fostering the Filipino scientists’ ability to come up with solutions to known and emerging diseases.
Research Objectives a. To set-up computer-aided drug design systems; b. To acquire equipment, software, and molecular data for computational studies; c. To conduct and analyze molecular docking, 3DQSAR, and ADMET; and d. To enhance the ability of in silico drug design researchers.
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 3 publications in peerreviewed international journals and in Philippine local health newsletters; 2) Possible patentable outputs include the methodologies used and lead compounds and their derivatives; 3) All lead compounds and derivatives, their in silico data, and all resulting analyses of the data; 4) Extensive collaborations among laboratories and universities throughout the Philippines; 5) Creation of a standard operating procedure for computer-aided drug design.
Total Research Cost ₱1,299,491.88
Research Agencies Funding:


Research Budget Breakdown Year:
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Code DG CY2020 8135 1
KRA Code
Priority Thrust DOST

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