• Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
View Item 
  •   Open Access Home
  • Rektörlüğe Bağlı Bölümler
  • Araştırma Çıktıları
  • Öksüz Yayınlar Koleksiyonu - WoS
  • View Item
  •   Open Access Home
  • Rektörlüğe Bağlı Bölümler
  • Araştırma Çıktıları
  • Öksüz Yayınlar Koleksiyonu - WoS
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular docking

Date

2019

Author

Sayin, Koray
Ungordu, Ayhan

Metadata

Show full item record

Abstract

Quantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+ G(d) level in gas phase. Structural and spectral characterizations of enrofloxacin and its complexes were performed at same level of theory. MEP maps of studied compound were calculated via ESP charges analyses. Some quantum chemical descriptors (QCDs) were calculated to determine the non-linear optical (NLO) and biological reactivity of studied molecules. Furthermore, molecular docking calculations between boron complexes and a protein (ID: 2ITN and 2ITV) were done. ADME analyses were done in the determination of the best drug candidate. As a result, complex (3) was found as the best in the NLO applications and it was found that complex (1) and (3) have similar biological reactivity in lung cancer treatment. (C) 2019 Elsevier B.V. All rights reserved.

Source

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Volume

220

URI

https://dx.doi.org/10.1016/j.saa.2019.05.007
https://hdl.handle.net/20.500.12418/5849

Collections

  • Makale Koleksiyonu [5200]
  • Makale Koleksiyonu [5745]
  • Öksüz Yayınlar Koleksiyonu - WoS [6175]



DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 




Open Access Policy
About Open Access
User Guide
Contact

DSpace@Cumhuriyet

by OpenAIRE
Advanced Search

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeDepartmentPublisherCategoryLanguageAccess TypeThis CollectionBy Issue DateAuthorsTitlesSubjectsTypeDepartmentPublisherCategoryLanguageAccess Type

My Account

LoginRegister

DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 


|| Sivas Cumhuriyet University || Library || Open Access Policy || About Open Access || User Guide || OAI-PMH ||

Kütüphane ve Dokümantasyon Daire Başkanlığı, Sivas, Turkey
If you find any errors in content, please contact: acikerisim-yardim@cumhuriyet.edu.tr

Creative Commons License
DSpace@Cumhuriyet by Sivas Cumhuriyet University Institutional Repository is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 Unported License..

Sivas Cumhuriyet University is a member of the following institutions.


DSpace 6.3

tarafından İdeal DSpace hizmetleri çerçevesinde özelleştirilerek kurulmuştur.