COMPUTATIONAL INVESTIGATION OF NORFLOXACIN DERIVATIVES PROPERTIES RELATED TO THEIR BIOLOGICAL ACTIVITY

Noor H. Naser1, Sahar A. Hussein2, Falah S.A. Suhail3
1Pharmaceutical chemistry department, Faculty of pharmacy, Kufa University, Najaf, Iraq, E-mail: sgahmed1331962@outlook.com 2Pharmaceutical chemistry department, Faculty of pharmacy, Kufa University, Najaf, Iraq, Email: sahara.alaasam@uokufa.edu.iq 3Pharmaceutical chemistry department, Faculty of pharmacy, Kufa University, Najaf, Iraq, Email: falah.abed@uokufa.edu.iq Corresponding author: Noor H. Naser, E-mail: sgahmed1331962@outlook.com

Abstract

Background: Fluoroquinolones have great efficacy, broad spectrum of activity, used for treatment of several infections, due to miss use and uncontrolled use of antibacterial agents, lead to emergence of bacterial resistance. Therefore new fluoroquinolones derivatives were synthesized and their biological activities were studied according to their some computational properties. Aim: To predict the antibacterial activity of newly synthesized norfloxacin derivatives depending on their computational investigated properties. Material and method: Seven norfloxacin derivatives have been designed; their physical properties have been investigated using quantum chemistry computational methods. Results: There were six descriptions (one electronic, three physicochemical and two geometric) have highly compatible with Norfloxacin derivative activity, can be used to predicts of their activity by using QSAR equation of Norfloxacin derivatives. In the above equation, we take the following notations for simplicity: MR: Molecular Refractivity NI: N Imine NAA: N Amine angle SA: S angle Conclusion: QSAR would lead to robust equation and predictive models are capable of making accurate and reliable calculations for a new Norfloxacinanalog

Keywords:

:QSARs, DFT, Molecular Properties, GAMESS, Norfloxacin, Antibacterial resistant.


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References


(1) Stacey LP, Danielle SK, Dylan OP, Ciera FN, Benjamin ML, Rebecca KM, Paul BA, et al. Fluoroquinolones Antibiotics Exhibit Low Antiviral Activity against SARS-CoV-2 and MERS-CoV. Viruses. 2021; 13: 8. (2) Gupta V, Pal K, Bhagat A, Goel A, Chander J. Quinolones Susceptibility in Salmonella Isolates Based on Minimum Inhibitory Concentration Determination, Journal of Laboratory Physicians. 2020; 12: 4. (3) APrisnyi A, Moiseeva AA, Skvortsov VN, Yurin DV. The comparative analysis of the influence of fluorochinoloneson the blood leucogram of chickens. AGRITECH-IV.OP Conf. Series: Earth and Environmental Science. 2021; 677: 042022 (4) Freeman MZ, Cannizzaro DN, Naughton LF, Bove C. Fluoroquinolones-Associated Disability: It Is Not All in Your Head. Neuro Sci. 2021; 2: 235-253. (5) Nagshetty K, Manjula NG, Math GC, Mohan AS, Shivannavar CT, Gaddad SM. Resistance to Fluoroquinolones and Other Antimicrobials in Culture-Positive Salmonellatyphi Isolates in Gulbarga, South India. Advances in Microbiology. 2021; 11: 16-26. (6) Lemaitre F, Fily F, Foulquier JB, Revest M, Jullien V, et al. Development of a dosing-adjustment tool for fluoroquinolones in osteoarticular infections: The Fluo-pop study. Biomedicine and Pharmacotherapy, Elsevier Masson. 2021; 142: 112053. (7) Naser NH. Design, synthesis and hydrolysis study of gatifloxacin-NSAIDs as mutual prodrugs. Asian Journal of Chemistry. 2018; 30(1): 195-200. (8) Hassan SA, Naser NH, Hussein AK, et al. Synthesis and antibacterial evaluation of new ofloxacin-chaconne derivatives conjugates as possible mutual prodrugs Journal of Pharmaceutical Sciences and Research this link is disabled. 2018; 10(12): 3061-3065 (9) Dearden JC. The History and Development of Quantitative Structure-Activity, Relationships (QSARs), International Journal of Quantitative Structure-Property Relationships. 2016; 1(1): 1-43 (10) Paola Gr, Amatica, University of Insubria, Varese, Italy, Principles of QSAR Modeling, International Journal of Quantitative Structure-Property Relationship. 2020; 5(3): 1-37 (11) Hansch C. A quantitative approach to biochemical structure-activity relationships Accol/llts of Chemical Research. 1969; 2(8): 232-239, doi: 1O.10211a1’50020a002 (12) Mark GS, Michael SW. Advances in electronic structure theory: GAMESS a decade later, in Dykstra CE, Frenking G, Lim KS, Scusaria GE, Theory and Applications of Computational Chemistry. 2005 (13) Dupuis M, Watts JD, Villar HO, Hurst JGB. The general atomic and molecular electronic structure system Hondo: Version 7.0. Computer Physics Communications. 1989; 52 (3): 415-425 (14) Orass Adnan Hatem, Falah Shareef Abed Suhail, Amer Mosa Juda. Determination of physicochemical and geometrical, properties of some carvedilol derivatives. Asian Journal of Pharmaceutical and Clinical Research. 2016; 9(4): 330-336 (15) Ajjah NT, Naser NH, Alard AAA, Diwan MF. Design, Synthesis, Docking Study and Preliminary Pharmacological Assessment of New Norfloxacin Analogues Having Triazole Nucleus. Journal of Biochemical Technology. 2020; 11(3): 58-67. (16) Hatem OA, Suhail FSA, Juda AM. Computational and Polar graphic study on Drug-Receptor Interaction for Atenolol. Int. J. Pharm. Sci. Rev. Res. 2016; 38(1): 263-270 (17) Suhail FSA. Computational Chemistry Calculation on Stavudine (D4T) and Its Derivatives Activity to predict a new compound with best drug potency. Journal of Computational Methods in Molecular Design. 2016; 6(3): 1-7

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