Author(s): Arif Naseer, Shami Ratra, Umesh Kumar, Thakur Gurjeet Singh


DOI: 10.52711/0974-360X.2023.00181   

Address: Arif Naseer1, Shami Ratra2*, Umesh Kumar3, Thakur Gurjeet Singh4
1,2School of Pharmacy, Adarsh Vijendra Institute of Pharmaceutical Sciences (AVIPS), Shobhit University, Gangoh, Saharanpur, India – 247341.
3School of Pharmaceutical Sciences, Shri Venkateshwara University, Gajraula, Amroha, India – 244236.
4Chitkara College of Pharmacy, Chitkara University, Punjab, 140401, India.
*Corresponding Author

Published In:   Volume - 16,      Issue - 3,     Year - 2023

Design and synthesis of 7-substituted-2-pyrimidinyl chromen-4-one derivatives as selective Cyclooxygenase-2 inhibitors (1) Method: The compounds were designed using molecular hybridization technique, docking studies was performed using Autodock Vina, compounds having higher affinity than celecoxib were selected and synthesized followed by spectral characterization. The synthesized derivatives (1a, 1b, 2-9) were subjected to ADMET and PASS prediction studies. In vitro antioxidant potential was assayed by DPPH method and in vitro anti-inflammatory activity was assessed by protein denaturation method. (2)Result: Compounds under study have been found to exhibit good to moderate anti-inflammatory activity. Among these, compounds 1a, 1b and 4 exhibited maximum anti-inflammatory activity which is comparable to the activity of Diclofenac sodium. Compound 1a and 4 are found to be the most potent antioxidant with a remarkable IC50 value of 6.99 and 7.25 respectively, which is a little less than the standard drug, ascorbic acid, (IC50=6.94). In addition, a comparative examination of calculated Lipinski’s parameters reveals that all the compounds have the tendency to be orally bioavailable. PASS studies also show that certain compounds also have higher probability of anti-neoplastic activity. (3) Conclusion: Based on the outcomes, compounds 1a, 1b, 3, 4 and 8 can act as novel leads for the development of COX-2 inhibitors showing potent anti-inflammatory and antioxidant activity which can have lesser GI side effects and can be used in chronic disorders.

Cite this article:
Arif Naseer, Shami Ratra, Umesh Kumar, Thakur Gurjeet Singh. Molecular docking, Synthesis, Computational Studies and In-vitro evaluation of 7-Substituted-2-Pyrimidinyl Chromen-4-one derivatives. Research Journal of Pharmacy and Technology 2023; 16(3):1085-4. doi: 10.52711/0974-360X.2023.00181

Arif Naseer, Shami Ratra, Umesh Kumar, Thakur Gurjeet Singh. Molecular docking, Synthesis, Computational Studies and In-vitro evaluation of 7-Substituted-2-Pyrimidinyl Chromen-4-one derivatives. Research Journal of Pharmacy and Technology 2023; 16(3):1085-4. doi: 10.52711/0974-360X.2023.00181   Available on:

1.    Kodical DD, James JP, Deepthi K, Kumar P, Cyriac C, Gopika KV. ADMET, Molecular docking studies and binding energy calculations of Pyrimidine-2-Thiol Derivatives as Cox Inhibitors. Research J. Pharm. and Tech 2020; 13(9):4200-4206. doi: 10.5958/0974-360X.2020.00742.8
2.    Yu T, Lao X, Zheng H. Influencing COX-2 Activity by COX Related Pathways in Inflammation and Cancer. Mini-Reviews in Medicinal Chemistry. 2016; 16(15): 1230-1243.
3.    Lia S, Lu W, Yua S. Combined chemotherapy with cyclooxygenase-2 (COX-2) inhibitors in treating human cancers: Recent advancement. Biomedicine and Pharmacotherapy. 2020; 129: 110389.
4.    Pu D, Yin L, Huang L, Qin C, Zhou Y, Wu Q, Li Y, Zhou Q, Li L. Cyclooxygenase-2 Inhibitor: A Potential Combination Strategy With Immunotherapy in Cancer. Frontiers in Oncology. 2021; 11: 637504.
5.    Bian M, Ma QQ, Wu Y, Du HH, Guo-Hua G. Small molecule compounds with good anti-inflammatory activity reported in the literature from 01/2009 to 05/2021: a review. Journal of Enzyme Inhibition and Medicinal Chemistry. 2021; 36: 2139-2159.
6.    Silva CF, Pinto DC, Silva AM. Chromones: A Promising Ring System for New Anti-inflammatory Drugs. ChemMedChem. 2016; 11(20): 1–10.
7.    Abozeid MA, El-Sawi AA, Abdelmoteleb M, Awad H, Abdel-Aziz MM, Abdel-Rahman ARH, El-Desoky ESI. Synthesis of novel naphthalene-heterocycle hybrids with potent antitumor, anti-inflammatory and antituberculosis activities. RSC Advances. 2020; 10: 42998.
8.    Kedar MS, Shirbhate MP, Chauhan R, Sharma S, Verma A. Design Synthesis and Evaluation of Anticancer Pyrazole Derivatives of Chalcone Scaffold. Research J. Pharm. and Tech. 2020; 13(1): 342-346. doi: 10.5958/0974-360X.2020.00069.4
9.    Mucha P, Skoczy nska A, Małecka M, Hikisz P, Budzisz E. Overview of the Antioxidant and Anti-inflammatory Activities of Selected Plant Compounds and Their Metal Ions Complexes. Molecules. 2021; 26: 4886.
10.    N JB, Goudgaon NM. A comprehensive review on pyrimidine analogs-versatile scaffold with medicinal and biological potential. Journal of Molecular Structure. 2021; 1246: 131168.
11.    Sanchit S, Kanishk L, Chhama S, Rajender Y. Biologically active pyrimidine hydrazones. Asian Journal of Pharmaceutical Research. 2015; 5(3): 162-5.
12.    Alfayomy AM, Abdel-Aziz SA, Marzouk AA, Shaykoon M, Narumi A, Konno H, Abou-Seri SM, Ragab F. Design and synthesis of pyrimidine-5-carbonitrile hybrids as COX-2 inhibitors: Anti-inflammatory activity, ulcerogenic liability, histopathological and docking studies. Bioorganic Chemistry. 2021; 108: 104555.
13.    Mahapatra A, Prasad T, Sharma T. Pyrimidine: a review on anticancer activity with key emphasis on SAR. Future Journal of Pharmaceutical Sciences. 2021; 7: 123.
14.    Rashidlogo H, Martines MA. Research developments in the syntheses, anti-inflammatory activities and structure–activity relationships of pyrimidines. RSC Advance. 2021; 11: 6060-6098.
15.    Khedkar SA, Patil JS, Sabale PM. Virtual Analysis of Condensed Pyrimidine Derivatives as COX II Inhibitors Potential Anti-inflammatory Agents. Research Journal of Pharmacy and Technology 2021; 14(10):5423-6. doi: 10.52711/0974-360X.2021.00945
16.    Gaonkar SL, Vignesh UN. Synthesis and pharmacological properties of chalcones: a review. Research on Chemical Intermediates. 2017; 43: 6043-6077.
17.    Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Report. 2017; 7: 42717.
18.    Bhat KI, Kumari R, Kumar P. Synthesis of Some Novel Flavanones and Evaluation of Antioxidant Activities. Research J. Pharm. and Tech. 2019; 12(5):2141-2144. doi: 10.5958/0974-360X.2019.00355.X
19.    Poroikov V, Filimonov D, Lagunin A, Gloriozova T, Zakharov A. PASS: identification of probable targets and mechanisms of toxicity. SAR QSAR. Environmental Research. 2007; 18: 101-110.
20.    Sudha R, Brindha Devi P, Nithya G. In-Silico Analysis of various Benzilate Derivatives towards Cyclooxygenase-2 Enzyme. Research J. Pharm. and Tech 2019; 12(1): 347-350. doi: 10.5958/0974-360X.2019.00063.5
21.    Arora RK, Kaur N, Bansal Y, Bansal G. Novel coumarin–benzimidazolederivativesas antioxidants and safer antiinflammatory agents. Acta Pharmaceutica Sinica B. 2014; 4(5): 368–375.
22.    Zadorozhnii PV, Kiselev VV, Teslenko NO, Kharchenko AV, Pokotylo IO, Okhtina OV, Kryshchyk OV. In Silico Prediction and Molecular Docking Studies of N-Amidoalkylated Derivatives of 1,3,4-Oxadiazole as COX-1 and COX-2 Potential Inhibitors. Research J. Pharm. and Tech. 2017; 10(11): 3957-3963. doi: 10.5958/0974-360X.2017.00718.1
23.    Bhat KI, Apoorva A, Kumar A, Kumar P. Synthesis and Antioxidant Activity of Some New Coumarin Incorporated 4-Thiazolidinone Derivatives. Research J. Pharm. and Tech. 2018; 11(12): 5408-5412. doi: 10.5958/0974-360X.2018.00987
24.    Dvorakova M, Langhansova L, Temml V, Pavicic A, Vanek T, Landa P. Synthesis, Inhibitory Activity, and In Silico Modeling of Selective COX-1 Inhibitors with a Quinazoline Core. ACS Medicinal Chemistry Letters. 2021; 12 (4): 610-616.
25.    Adnan AM, Mahdi MF, Khan AK. New 2-Methyl Benzimidazole Derivatives bearing 4-Thiazolidinone Heterocyclic Rings: Synthesis, Preliminary Pharmacological Assessment and Docking Studies. Research J. Pharm. and Tech. 2021; 14(3):1515-1520. doi: 10.5958/0974-360X.2021.00269.9

Recomonded Articles:

Research Journal of Pharmacy and Technology (RJPT) is an international, peer-reviewed, multidisciplinary journal.... Read more >>>

RNI: CHHENG00387/33/1/2008-TC                     
DOI: 10.5958/0974-360X 

56th percentile
Powered by  Scopus

SCImago Journal & Country Rank

Recent Articles


Not Available