Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene
Date
2018Author
Venkatesh, G.Kamal, C.
Vennila, P.
Govindaraju, M.
Mary, Y. Sheena
Armakovic, Stevan
Armakovic, Sanja J.
Kaya, S.
Panicker, C. Yohannan
Metadata
Show full item recordAbstract
The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p-xylene (TCPX) and Tetra chloro m-xylene (TCMX) were performed by B3LYP/6-311++G (d,p) functional. The experimental vibrational frequencies were compared with scaled vibrational wave numbers. Average local ionization energy (ALIE), Fukui functions and bond dissociation energies (BDE) were used to determine reactivity sites of TCPX and TCMX. BDE for hydrogen abstraction helped us to investigate the possibility for autoxidation mechanism of the investigated molecules. Molecular dynamics (MD) simulations were utilized to find out the exact atom of both TCPX and TCMX molecules have the tendency to bind preferably with water molecules. The molecular electrostatic potential (MEP) and global reactivity descriptor parameters were also established. Molecular docking studies were performed on Auto Dock-Vina software. The thermodynamical properties of title compounds have been calculated using B3LYP/6-311++G (d,p) functional. (C) 2018 Elsevier B.V. All rights reserved.
Source
JOURNAL OF MOLECULAR STRUCTUREVolume
1171Collections
- Makale Koleksiyonu [5200]
- Makale Koleksiyonu [5745]
- Öksüz Yayınlar Koleksiyonu - WoS [6162]
Related items
Showing items related by title, author, creator and subject.
-
Molecular survey of hepatozoonosis in natural infected dogs: First detection and molecular characterisation of Hepatozoon canis in Kyrgyzstan [Doğal enfekte köpeklerde hepatozoon enfeksiyonlarının moleküler yöntemlerle araştırılması: Hepatozoon canis’in kırgızistan’da ilk tespiti]
Altay K.; Aydin M.F.; Aytmirzakizi A.; Jumakanova Z.; Cunusova A.; Dumanli N. (Veteriner Fakultesi Dergisi, 2019)Canine hepatozoonosis is a tick-borne protozoan disease and widespread in Europe, Africa, Asia and America. There is not any available data about the presence of Hepatozoon infections in dogs in Kyrgyzstan. In the study ... -
First Molecular Detection of Anaplasma Species in cattle from Kyrgyzstan; molecular identification of human pathogenic novel genotype Anaplasma capra and Anaplasma phagocytophilum related strain
Altay, Kürşat; Erol, Ufuk; Sahin, Ömer Faruk; Aytmirzakizi, Ayperi (Elsevier, 2022)Anaplasmosis is a rickettsial infection with significant effects on human and animal health, and the discovery of new species or genotypes with zoonotic potential in recent years has increased this importance. The aim of ... -
First molecular detection of Anaplasma species in cattle from Kyrgyzstan; molecular identification of human pathogenic novel genotype Anaplasma capra and Anaplasma phagocytophilum related strain
Anaplasmosis is a rickettsial infection with significant effects on human and animal health, and the discovery of new species or genotypes with zoonotic potential in recent years has increased this importance. The aim of ...