Author(s):
Saurabh Nimesh, Pratibha Kumari, Gosiya, Rajan Chauhan, Md. Quamuddin
Email(s):
nimeshmiet@gmail.com
DOI:
10.52711/0974-360X.2025.00770 
Address:
Saurabh Nimesh1*, Pratibha Kumari2, Gosiya3, Rajan Chauhan4, Md. Quamuddin1
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
Published In:
Volume - 18,
Issue - 11,
Year - 2025
ABSTRACT:
Objective: 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. Materials and Methods: 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. Results: 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. Conclusion: 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.
Cite this article:
Saurabh Nimesh, Pratibha Kumari, Gosiya, Rajan Chauhan, Md. Quamuddin. Targeting Alpha 1-antichymotrypsin Variant DBS-II and Oxidized Quinone Reductase-2 with Phytochemicals: an In silico Docking and ADMET Study. Research Journal Pharmacy and Technology. 2025;18(11):5345-2. doi: 10.52711/0974-360X.2025.00770
Cite(Electronic):
Saurabh Nimesh, Pratibha Kumari, Gosiya, Rajan Chauhan, Md. Quamuddin. Targeting Alpha 1-antichymotrypsin Variant DBS-II and Oxidized Quinone Reductase-2 with Phytochemicals: an In silico Docking and ADMET Study. Research Journal Pharmacy and Technology. 2025;18(11):5345-2. doi: 10.52711/0974-360X.2025.00770 Available on: https://www.rjptonline.org/AbstractView.aspx?PID=2025-18-11-32
REFERENCES:
1. Patil P, Shegokar N, Raut P, Chonde A. Molecular Docking and ADMET Study of Phytochemicals as Anticancer Agent towards Alpha 1-Antichymotrypsin Variant DBS-II and Oxidised Quinone Reductase-2. Uttar Pradesh J Zool. 2024; 45(11): 38-49. doi:10.56557/upjoz/2024/v45i114068.
2. Alotaibi BS. In silico identification of phytochemical inhibitors for multidrug-resistant tuberculosis based on novel pharmacophore generation and molecular dynamics simulation studies. BMC Chem. 2024; 18: 77. doi:10.1186/s13065-024-01182-7.
3. Ahmad AVD, Khan SW, Ali SA, Yasar Q. Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2. Metab Brain Dis. 2024; 39(5): 763-782. doi:10.1007/s11011-024-01356-1.
4. Kulkarni AM, Kumar V, Parate S, Lee G, Yoon S, Lee KW. Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses. Int J Mol Sci. 2022; 23(3): 1309. doi:10.3390/ijms23031309.
5. Dinata R, Nisa N, Arati C, Rasmita B, Uditraj C, Siddhartha R, et al. Repurposing of phytomedicine-derived bioactive compounds with promising anti-SARS-CoV-2 potential: Molecular docking, MD simulation and drug-likeness/ADMET studies. J Biomol Struct Dyn. 2024; 42(1): 43-81. doi:10.1080/07391102.2023.2192797.
6. Vikhar Danish Ahmad A, Ayaz Ali S, Yasar Q, Sakle NS, Mukhtar Khan M. Dual targeting in prostate cancer with phytoconstituents as a potent lead: a computational approach for novel drug discovery. Heliyon. 2024; 10(14): e34531. doi:10.1016/j.heliyon.2024.e34531.
7. Riaz A, Kaleem A, Abdullah R, Iqtedar M, Hoessli DC, Aftab M. In silico approaches to study the human asparagine synthetase: An insight of the interaction between the enzyme active sites and its substrates. PLoS One. 2024; 19(8): e0307448. doi:10.1371/journal.pone.0307448.
8. Ullah S, Ullah F, Rahman W, Ullah A, Haider S, Yueguang C. Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations. PLoS One. 2024; 19(8): e0307902. doi:10.1371/journal.pone.0307902.
9. Ahmad AVD, Khan SW, Ali SA, Yasar Q. Integrative network pharmacology, molecular docking, and dynamic simulation analysis of a polyherbal formulation for potential therapeutic impact on prostate cancer. Heliyon. 2024; 10(14): e34531. doi:10.1016/j.heliyon.2024.e34531.
10. Ahmad AVD, Khan SW, Ali SA, Yasar Q. Network pharmacology combined with molecular docking and experimental verification to elucidate the effect of flavan-3-ols and aromatic resin on anxiety. Sci Rep. 2024; 14(1): 9799. doi:10.1038/s41598-024-58877-z.
11. Kecel-Gunduz S, Budama-Kilinc Y, Bicak B, Gok B, Belmen B, Aydogan F, Yolacan C. New coumarin derivative with potential antioxidant activity: Synthesis, DNA binding and in silico studies (Docking, MD, ADMET). Arab J Chem. 2023; 16(2): doi:10.1016/j.arabjc.2022.104440.
12. Dorcheh FA, Balmeh N, Sanjari S. In silico investigation of antibacterial herbal compounds in order to find new antibiotic against Staphylococcus aureus and its resistant subtypes. Inform Med Unlocked. 2022; 28: 100843. doi:10.1016/j.imu.2021.100843.
13. Kumar A, Singh R, Sharma R, Verma P. Molecular docking and ADMET studies of phytochemicals as potential inhibitors of SARS-CoV-2 main protease. J Biomol Struct Dyn. 2022; 40(1): 1-12. doi:10.1080/07391102.2021.1873197.
14. Li Y, Wang Z, Chen Y, Wang Y, Wang Y, Liu X, et al. In silico screening and ADMET analysis of natural compounds as potential inhibitors of SARS-CoV-2 main protease. J Biomol Struct Dyn. 2023; 41(2): 1-10. doi:10.1080/07391102.2022.2035012.
15. Zhang L, Lin D, Sun X, Curth U, Drosten C, Sauerhering L, et al. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors. Science. 2020; 368(6489): 409-412. doi:10.1126/science.abb3405.
16. Ghosh R, Chakraborty A, Biswas A, Chowdhuri S. Identification of novel phytochemicals as potential inhibitors of SARS-CoV-2 main protease through structure-based virtual screening and molecular dynamics simulations. J Biomol Struct Dyn. 2021; 39(9): 3347-3364. doi:10.1080/07391102.2020.1772880.
17. Kumar D, Kumari K, Jayaraj A, Kumar V, Kumar RV, Dass SK, et al. Understanding the binding affinity of noscapine with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures. J Biomol Struct Dyn. 2021; 39(10): 3760-3771. doi:10.1080/07391102.2020.1762741.