Identification of novel compounds from Olea Europaea targeting hDus2 as potential anticancer agents: a molecular docking and molecular dynamics study
Abstract
IntroductionLeukemia, a type of blood cancer, ranks among the top causes of cancer-related fatalities. Human tRNA-dihydrouridine synthase 2 (hDus2) catalyzes the conversion of uridine to dihydrouridine in the tRNA and is overexpressed in cancer cells, facilitating the translational process required for cancer cell growth. Inhibition of hDus2 reduces cancer cell growth and viability while increasing apoptosis sensitivity under stress, making it an excellent cancer target. Olea Europaea is known to be abundant in flavonoids, polyphenols, vitamins, and antioxidants, and shows immense potential in providing health benefits. The varied properties of these compounds are very significant in the prevention of disorders such as Alzheimer’s and Cancer.MethodologyOlea Europaea extract was tested for anti-cancer activity, followed by identification of potential leads using in silico methods. The compounds from the OliveNet database were screened against the hDus2 enzyme. The identified compounds were further validated using Molecular Dynamics (MD) Simulation.ResultsMolecular docking studies with the Glide module revealed that several compounds showed high affinity for hDus2. The top five compounds out of six hundred seventy six compounds were selected for molecular dynamics simulations to study their structural stability and conformational dynamics in the presence of solvent molecules.ConclusionBinding free energy calculations revealed that all complexes were stable, with P166 and P161 exhibiting the highest binding potential against hDus2. These findings lay the foundation for the development of novel anti-cancer therapeutics targeting leukemia.
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BibTeX
@article{mukhija2026identification,
title = {{Identification of novel compounds from Olea Europaea targeting hDus2 as potential anticancer agents: a molecular docking and molecular dynamics study}},
author = {Monika Mukhija and Anshuman Chandra and Kanika Devi and Susmita Chaudhuri and Brooke Bhattacharya and Tripti Sharma and Vijay Kumar Goel},
journal = {Frontiers in Oncology},
year = {2026},
month = nov,
doi = {10.3389/fonc.2026.1845700},
url = {https://www.frontiersin.org/articles/10.3389/fonc.2026.1845700},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Identification of novel compounds from Olea Europaea targeting hDus2 as potential anticancer agents: a molecular docking and molecular dynamics study
AU - Monika Mukhija
AU - Anshuman Chandra
AU - Kanika Devi
AU - Susmita Chaudhuri
AU - Brooke Bhattacharya
AU - Tripti Sharma
AU - Vijay Kumar Goel
PY - 2026
DA - 2026/11/05
JO - Frontiers in Oncology
DO - 10.3389/fonc.2026.1845700
UR - https://www.frontiersin.org/articles/10.3389/fonc.2026.1845700
AB - IntroductionLeukemia, a type of blood cancer, ranks among the top causes of cancer-related fatalities. Human tRNA-dihydrouridine synthase 2 (hDus2) catalyzes the conversion of uridine to dihydrouridine in the tRNA and is overexpressed in cancer cells, facilitating the translational process required for cancer cell growth. Inhibition of hDus2 reduces cancer cell growth and viability while increasing apoptosis sensitivity under stress, making it an excellent cancer target. Olea Europaea is known to be abundant in flavonoids, polyphenols, vitamins, and antioxidants, and shows immense potential in providing health benefits. The varied properties of these compounds are very significant in the prevention of disorders such as Alzheimer’s and Cancer.MethodologyOlea Europaea extract was tested for anti-cancer activity, followed by identification of potential leads using in silico methods. The compounds from the OliveNet database were screened against the hDus2 enzyme. The identified compounds were further validated using Molecular Dynamics (MD) Simulation.ResultsMolecular docking studies with the Glide module revealed that several compounds showed high affinity for hDus2. The top five compounds out of six hundred seventy six compounds were selected for molecular dynamics simulations to study their structural stability and conformational dynamics in the presence of solvent molecules.ConclusionBinding free energy calculations revealed that all complexes were stable, with P166 and P161 exhibiting the highest binding potential against hDus2. These findings lay the foundation for the development of novel anti-cancer therapeutics targeting leukemia.
SN - 2234-943X
ER -