1Department of Pharmacology, Metro College of Health Sciences and Research, Knowledge Park III, Greater Noida, 201310, (U.P.), India
2Department of Pharmacy, School of Medical and Allied Sciences, Galgotias University, Greater Noida, 203201, (U.P.), India
3Department of Pharmacy, Y.N.S. College of Pharmacy and Research Centre, Hasanpur, Amroha, 244241, (U.P.), India
4Department of Pharmaceutical Chemistry, Metro College of Health Sciences and Research, Knowledge Park III, Greater Noida, 201310, (U.P.), India
*Corresponding Author E-mail: nimeshmiet@gmail.com
Online published on 31 March, 2026.
This study aimed to assess the receptor affinity of vanillic acid, ferulic acid, chlorogenic acid, and catechin hydrate using molecular docking simulations, focusing on their potential anticancer effects. The study targeted Alpha 1-Antichymotrypsin Variant Drug-binding Serpin-II (A1ACT DBS-II) and Oxidised Quinone Reductase-2 (NQO2) as the primary receptors.
Molecular docking investigations were conducted with Doxorubicin as the reference standard, utilizing Protein Data Bank (PDB) IDs: 4ZVM and 5OM7 for the target proteins. Additionally, Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) evaluations were performed using SwissADME and ProTox-II software to assess the pharmacokinetic properties and toxicity of the compounds.
Chlorogenic acid showed the highest affinity among the tested compounds, with docking scores of -7.869 Kcal/mol NQO2 and -5.941 Kcal/mol for A1ACTV DBS-II, following the reference drug. ADMET analysis indicated that all four compounds are suitable for pharmaceutical applications.
The findings suggest that vanillic acid, ferulic acid, chlorogenic acid, and catechin hydrate exhibit significant receptor affinity for NQO2 and A1ACTV DBS-II, highlighting their potential anticancer properties. Furthermore, ADMET analysis supports the feasibility of using these compounds in pharmaceutical applications.
Ferulic acid, Alpha 1-Antichymotrypsin, Angiogenesis, Toxicity, Doxorubicin
