Natural Science > Chemistry > DG CY2020 8133 1

Research Title Lead Optimization, Molecular Docking and Determination of ADME-Tox Properties of Benzimidazoles with Antihypersensitive Activity (Year 2 of 3)
Research Personnel Leader:

Research Duration Start:
1 August 2019
31 July 2022
Research Location MSU-IIT
Research Description This project will lead to the development of lead compounds with antihypertensive activity (high activity, low toxicity, better ADME properties), which may be ready for preclinical and clinical tests. In Phase I of the project, a total of 107 benzimidazole compounds were synthesized. Of the 107 compounds, only 47 were assayed for Angiotensin Converting Enzyme (ACE) inhibition and only 19 of the 47 compounds were submitted for hepatotoxicity and nephrotoxicity assays. Among the assayed compounds, 4 were found to have ACE inhibition of 44.5% - 52.2%.
Research Objectives a. To design target compounds 1 – 20 which are derivatives of the lead compounds in phase 1; b. To determine the binding affinity of the designed structures toward receptor sites for antihypertensive activity by in silico molecular docking; 5 c. To determine the drug-likeness of the designed compounds using Lipinski’s rule of five; d. To synthesize target compounds from among compounds 1 - 20 that show greater affinity toward receptor sites for antihypertensive activity, purify and characterize these compounds and submit for bioactivity and cytotoxicity assays as well as ADMETox assays; e. To do SAR/QSAR analysis to determine whether further tweaking of the structure is necessary to improve the bioactivity.
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, 1 International conference presentation and 2 national conference presentations; 2) Antihypertensive benzimidazole derivatives for pre-clinical and clinical trials and licensing; 3) R&D facility for the Synthesis of Small Molecule Antihypertensive Agents as well as the other pharmaceutical products.
Total Research Cost ₱2,050,774.12
Research Agencies Funding:


Research Budget Breakdown Year:
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Total Cost
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Code DG CY2020 8133 1
KRA Code
Priority Thrust DOST

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