DESIGN AND IN SILICO STUDIES ON DIFFERENT DENGUE VIRAL PROTEINS OF SOME COMPOUNDS BASED ON ACETOPHENONE SKELETON
Aim: In this study, we performed the evaluation of anti-Dengue potential of some acetophenone derivatives and diazine with dihydroxyacetophenone skeleton derivatives, using molecular docking approach, as potential candidates for anti-dengue virus drug discovery. Material and methods: For this study 20 synthetic ligands were used. Docking studies were conducting using iGEMDOCK (Generic Evolutionary Method for molecular Docking) software. Results: The obtained results revealed that all the 20 compounds show good affinity with all the proteins; significant affinity was observed between the tested compounds and Dengue transmembrane domain of NS2A protein. Conclusions: The conclusion drawn from our virtual screening and docking result reveals that the investigated compounds have a good binding affinity with most of the proteins and some of they can be used as an effective drugs target for Dengue virus.
2. Syam S, Abdelwahab S, Al-Mamary M, Mohan S. Synthesis of Chalcones with Anticancer Activities. Molecules 2012; 17(6): 6179-6195.
3. Zbancioc G, Florea O, Jones P, Mangalagiu I. An efficient and selective way to new highly functionalized coronands or spiro derivatives using ultrasonic irradiation. Ultrasonics Sonochemistry 2012; 19(3): 399-403.
4. Demirayak S, Karaburun A, Beis R. Some pyrrole substituted aryl pyridazinone and phthalazinone derivatives and their antihypertensive activities. European Journal of Medicinal Chemistry 2004; 39(12): 1089-1095.
5. Akahane A, Katayama H, Mitsunaga T, et al. Discovery of 6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinebutanoic Acid (FK 838): A Novel Non-Xanthine Adenosine A1 Receptor Antagonist with Potent Diuretic Activity. Journal of Medicinal Chemistry 1999; 42(5): 779-783.
6. Saracoglu M, Kandemirli F. The Structure-AChE Inhibitory Activity Relationships Study in a Series of Pyridazine Analogues. Medicinal Chemistry 2009; 5(4): 325-335.
7. Asif M, Singh A, Siddiqui A. The effect of pyridazine compounds on the cardiovascular system. Medicinal Chemistry Research 2011; 21(11): 3336-3346.
8. Zbancioc A, Zbancioc G, Tanase C, Miron A, Ursu C, Mangalagiu I. Design, Synthesis and In Vitro Anticancer Activity of a New Class of Bifunctional DNA Intercalators. Letters in Drug Design & Discovery 2010; 7(9): 644-649.
9. De Clercq E. New Approaches toward Anti-HIV Chemotherapy‡. Journal of Medicinal Chemistry 2005; 48(5): 1297-1313.
10. Refaat H, Khalil O, Kadry H. Synthesis and anti-inflammatory activity of certain piperazinylthi-enylpyridazine derivatives. Archives of Pharmacol Research 2007; 30(7): 803-811.
11. Butnariu R, Mangalagiu I. New pyridazine derivatives: Synthesis, chemistry and biological activity. Bioorganic & Medicinal Chemistry 2009; 17(7): 2823-2829.
12. Mantu D, Cătălina Luca M, Moldoveanu C, Zbancioc G, Mangalagiu I. Synthesis and antituberculosis activity of some new pyridazine derivatives. Part II. European Journal of Medicinal Chemistry 2010; 45(11): 5164-5168.
13. Rodenhuis-Zybert I, Wilschut J, Smit J. Dengue virus life cycle: viral and host factors modulating infectivity. Cellular and Molecular Life Sciences 2010; 67(16): 2773-2786.
14. Powers C, Setzer W. An In-Silico Investigation of Phytochemicals as Antiviral Agents Against Dengue Fever. Combinatorial Chemistry & High Throughput Screening 2016; 19(7): 516-536.
15. Hosseinzadeh S, Jafarikukhdan A, Hosseini A, Armand R. The Application of Medicinal Plants in Traditional and Modern Medicine: A Review of Thymus vulgaris. International Journal of Clinical Medicine 2015; 06(09): 635-642.
16. Prakash P, Gupta N. Therapeutic uses of Ocimum sanctum Linn (Tulsi) with a note on eugenol and its pharmacological actions: A short review. Indian Journal of Physiology and Pharmacology 2005; 49(2): 125-131.
17. Qaddir I, Majeed A, Hussain W, Mahmood S, Rasool N. An in-silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4. Brazilian Journal of Pharmaceutical Sciences 2020; 56: e17420 / 1-21
18. Lim S, Noble C, Shi P. The dengue virus NS5 protein as a target for drug discovery. Antiviral Research 2015; 119: 57-67.
19. Tambunan U, Nasution M, Azhima F, et al. Modification ofS-Adenosyl-l-Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation. Drug Target Insights 2017; 11: 117739281770172.
20. Thisyakorn U, Thisyakorn C. Latest developments and future directions in dengue vaccines. Therapeutic Advances in Vaccines 2013; 2(1): 3-9.
21. Kumar A, Voet A, Zhang K. Fragment Based Drug Design: From Experimental to Computational Approaches. Current Medicinal Chemistry 2012; 19(30): 5128-5147.
22. Ganguly S. Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity. Medicinal Chemistry 2014; 4(8): 558-568
23. Sathyamurthy B, Sushmitha H. In Silico drug designing studies on Dengue Virus NS1 Protein. PharmaTutor 2018; 6(10): 31.
24. Zbancioc A, Miron A, Tuchilus C, et al. Synthesis and In vitro Analysis of Novel Dihydroxyacetophenone Derivatives with Antimicrobial and Antitumor Activities. Medicinal Chemistry 2014; 10(5): 476-483.
25. Zbancioc G, Zbancioc A, Mangalagiu I. Ultrasound and microwave assisted synthesis of dihydroxyacetophenone derivatives with or without 1,2-diazine skeleton. Ultrasonics Sonochemistry 2014; 21(2): 802-811.
26. Nemésio H, Villalaín J. Membrane Interacting Regions of Dengue Virus NS2A Protein. The Journal of Physical Chemistry B 2014; 118(34): 10142-10155.
27. Wang C, Huang Z, Chiang P, Chen C, Wu H. Analysis of the nucleoside triphosphatase, RNA triphosphatase, and unwinding activities of the helicase domain of dengue virus NS3 protein. FEBS Letters 2009; 583(4): 691-696.
28. Swarbrick C, Basavannacharya C, Chan K, et al. NS3 helicase from dengue virus specifically recognizes viral RNA sequence to ensure optimal replication. Nucleic Acids Research 2017; 45(22): 12904-12920.
29. Muller D, Young P. The flavivirus NS1 protein: Molecular and structural biology, immunology, role in pathogenesis and application as a diagnostic biomarker. Antiviral Research 2013; 98(2): 192-208.
30. Chen H, Lai Y, Yeh T. Dengue virus non-structural protein 1: a pathogenic factor, therapeutic target, and vaccine candidate. Journal of Biomedical Science 2018; 25(1): 58. / doi: 10.1186/s12929-018-04 62-0.
Once an article is accepted for publication, MSJ requests a transfer of copyrights for published articles.
COPYRIGHT TRANSFER FORM FOR
REVISTA MEDICO-CHIRURGICALĂ A SOCIETĂȚII DE MEDICI ȘI NATURALIȘTI DIN IAȘI /
THE MEDICAL-SURGICAL JOURNAL OF THE SOCIETY OF PHYSICIANS AND NATURALISTS FROM IASI
We, the undersigned authors of the manuscript entitled
warrant that this manuscript, which is submitted for publication in the REVISTA MEDICO-CHIRURGICALĂ, has not been published and it is not under consideration for publication in another journal.
- we give the consent for publication in the REVISTA MEDICO-CHIRURGICALĂ, in printed and electronic format and we transfer unconditioned and complete the copyright of this manuscript to the REVISTA MEDICO-CHIRURGICALĂ, in the event of its acceptance.
- the manuscript does not break the intellectual property rights of any other person.
- we have read the submitted version of the manuscript and we are fully responsible for the content.
Names and signatures of authors / copyright owners (the following sequence is the authorship of the article):
N.B. All the authors must sign this form