DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative

被引：36

作者：

Mary, Y. Sheena ^{[1
]}

Mary, Y. Shyma ^{[1
]}

Kratky, Martin ^{[2
]}

Vinsova, Jarmila ^{[2
]}

Baraldi, Cecilia ^{[3
]}

Gamberini, Maria Cristina ^{[3
]}

机构：

[1] Fatima Mata Natl Coll Autonomous, Dept Phys, Kollam, Kerala, India

[2] Charles Univ Prague, Fac Pharm Hradec Kralove, Dept Organ & Bioorgan Chem, Akad Heyrovskeho 1203, Hradec Kralove 50005, Czech Republic

[3] Univ Modena & Reggio Emilia, Dept Life Sci, Via G Campi 103, I-41125 Modena, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1228卷

关键词：

DFT; SERS; Sulfonamide: Docking; SURFACE-ENHANCED RAMAN; QUANTUM-CHEMICAL CALCULATIONS; MOLECULAR CONFORMATIONAL-ANALYSIS; INVESTIGATION FT-IR; ACID SODIUM-SALT; HOMO-LUMO; PYRIMIDINE-DERIVATIVES; COMPUTATIONAL CALCULATIONS; THEORETICAL INVESTIGATIONS; SPECTRAL CHARACTERIZATION;

D O I：

10.1016/j.molstruc.2020.129680

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering (SERS) of antimicrobial bioac- tive 4-[(5-tert-butyl)2-hydroxybenzylidene]amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (THPB) have been studied on different silver sols. Intensity and hence enhancement variations are observed for Raman and SERS bands. Observed changes in the ring modes may be due to surface pi-electron interactions and presence of this indicated that molecule is inclined with respect to the metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further THPB pharmaceutical applications. Reactivity properties are obtained from DFT analysis. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：13

共 106 条

[1] New thiopyrimidine-benzenesulfonamide conjugates as selective carbonic anhydrase II inhibitors: synthesis, in vitro biological evaluation, and molecular docking studies [J].

Abdel-Mohsen, Heba T. ;

El Kerdawy, Ahmed M. ;

Omar, Mohamed A. ;

Berrino, Emanuela ;

Abdelsamie, Ahmed S. ;

El Diwani, Hoda, I ;

Supuran, Claudiu T. .

BIOORGANIC & MEDICINAL CHEMISTRY, 2020, 28 (05)

[2] Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method [J].

Abraham, Christina Susan ;

Prasana, Johanan Christian ;

Muthu, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 181 :153-163

[3] Theoretical investigations on the molecular structure, vibrational spectra, HOMO-LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1, 2,3,4-tetrahydropyrimidine-2,4-dione [J].

Al-Abdullah, Ebtehal S. ;

Mary, Y. Sheena ;

Panicker, C. Yohannan ;

El-Brollosy, Nasser R. ;

El-Emam, Ali A. ;

Van Alsenoy, Christian ;

Al-Saadi, Abdulaziz A. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 133 :639-650

[4] Molecular conformational analysis, reactivity, vibrational spectral analysis and molecular dynamics and docking studies of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione, a potential precursor to bioactive agent [J].

Al-Omary, Fatmah A. M. ;

Mary, Y. Sheena ;

Beegum, Shargina ;

Panicker, C. Yohannan ;

Al-Shehri, Mona M. ;

El-Emam, Ali A. ;

Armakovic, Stevan ;

Armakovic, Sanja J. ;

Van Alsenoy, C. .

JOURNAL OF MOLECULAR STRUCTURE, 2017, 1127 :427-436

[5] DFT and molecular docking studies of self-assembly of sulfone analogues and graphene [J].

Al-Otaibi, Jamelah S. ;

Almuqrin, Aljawhara H. ;

Mary, Y. Sheena ;

Mary, Y. Shyma ;

Alsenoy, C. Van .

JOURNAL OF MOLECULAR MODELING, 2020, 26 (10)

[6] Quantum mechanical and photovoltaic studies on the cocrystals of hydrochlorothiazide with isonazid and malonamide [J].

Al-Otaibi, Jamelah S. ;

Mary, Y. Sheena ;

Mary, Y. Shyma ;

Thomas, Renjith .

JOURNAL OF MOLECULAR STRUCTURE, 2019, 1197 :719-726

[7] Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies [J].

Al-Otaibi, Jamelah S. ;

Mary, Y. Sheena ;

Mary, Y. Shyma ;

Panicker, C. Yohannan ;

Thomas, Renjith .

JOURNAL OF MOLECULAR STRUCTURE, 2019, 1175 :916-926

[8] Advances in surface-enhanced Raman spectroscopy for analysis of pharmaceuticals: A review [J].

Alula, Melisew Tadele ;

Mengesha, Zebasil Tassew ;

Mwenesongole, Ellen .

VIBRATIONAL SPECTROSCOPY, 2018, 98 :50-63

[9] Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent [J].

Alzoman, Nourah Z. ;

Mary, Y. Sheena ;

Panicker, C. Yohannan ;

Al-Swaidan, Ibrahim A. ;

El-Emam, Ali A. ;

Al-Deeb, Omar A. ;

Al-Saadi, Abdulaziz A. ;

Van Alsenoy, Christian ;

War, Javeed Ahmad .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 139 :413-424

[10] Synthesis and reactions of some new substituted pyridine and pyrimidine derivatives as analgesic, anticonvulsant and antiparkinsonian agents [J].

Amr, AEGE ;

Sayed, HH ;

Abdulla, MM .

ARCHIV DER PHARMAZIE, 2005, 338 (09) :433-440

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