Пожертвування 15 вересня 2024 – 1 жовтня 2024 Про збір коштів

Volume 1223

Journal of Molecular Structure

Volume 1223

1

Novel adamantane-pyrazole and hydrazone hybridized: Design, synthesis, cytotoxic evaluation, SAR study and molecular docking simulation as carbonic anhydrase inhibitors

Wassel, Mohammed M.S., Ragab, Ahmed, Elhag Ali, Gameel A.M., Mehany, Ahmed B.M., Ammar, Yousry A.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.51 MB

2021

2

Synthesis of novel amides with antiradical capacity from 2-mercaptobenzimidazole and cinnamic acids: Evaluation through donor-acceptor maps and QSAR

RodrÃguez, Omar Alejandro Ramos, SÃ¡nchez, Juan Pablo Mojica, GamiÃ±o, JosÃ© Antonio ValcÃ¡rcel, Benicio, Fernando Obledo, HernÃ¡ndez, Carlos Eduardo MacÃas, MartÃnez, MarÃa Teresa Sumaya, MartÃn

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.81 MB

2021

3

Structural and computational analyses of a 2-propanolaminium-chlorocadmate(II) assembly: Pivotal role of hydrogen bonding and HâH interactions

Hajji, Melek, Al-Otaibi, Jamelah S., Belkhiria, Marwa, Dhifaoui, Selma, Habib, Mohamed A., Elmgirhi, Salima Moftah H, Mtiraoui, Hasan, Bel-Hadj-Tahar, Radhouane, Msaddek, Moncef, Guerfel, Taha

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.92 MB

2021

4

Electronic theoretical study on the influence of shear deformation on the electronic structure and optical properties of Li absorbed silicene

Yao, Yongde, Liu, Guili

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.76 MB

2021

5

Theoretical and experimental assesment of structural, spectroscopic, electronic and nonlinear optical properties of two aroylhydrazone derivative

ÃztÃ¼rkkan Ãzbek, FÃ¼reya Elif, UÄurlu, GÃ¼ventÃ¼rk, Kalay, Erbay, NecefoÄlu, Hacali, HÃ¶kelek, Tuncer

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.49 MB

2021

6

Tuning morphological and dielectric performance of a hybrid PANI-metal nanocomposite using p-TSA/binary transition metal compounds

C, Anju, Palatty, Shiny

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.83 MB

2021

7

Design, synthesis, X-ray analysis, and biological screening of new oxime and enaminone thiazoline-2-thione derivatives

Asiri, Yahya I., Muhsinah, Abdullatif Bin, Alsayari, Abdulrhman, Ghabbour, Hazem A., Almarhoon, Zainab M., Al-aizari, Faiz A., Venkatesan, Kumar, Tasqeeruddin, Syed, Sulthana, Syeda Shaheen, Mabkhot,

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.48 MB

2021

8

An empirical and theoretical description of Schistosoma japonicum glutathione transferase inhibition by bromosulfophthalein and indanyloxyacetic acid 94

Pooe, Kagiso, Worth, Roland, Iwuchukwu, Emmanuel Amarachi, Dirr, Heini W., Achilonu, Ikechukwu

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 4.37 MB

2021

9

Novel derivatives of salicylanilide: Synthesis, characterization, PPO inhibitory activity and cytotoxicity

Fang, Hua, Guo, Honghui, Chen, Hui, Zhang, Jianyu, Hong, Zhuan, Fang, Meijuan

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.85 MB

2021

10

Insights into the pharmacophore-based 3D-QSAR modeling, molecular dynamics simulation studies of certain dihydroxy pyrrolidine/piperidine and aza-flavanone derivatives as Î±-glucosidase inhibitors

Sigalapalli, Dilep Kumar, Yele, Vidyasrilekha, Jupudi, Srikanth, Shaikh, Arbaz Sujat, Kadagathur, Manasa, Tangellamudi, Neelima D., Nagendra Babu, Bathini

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 4.87 MB

2021

11

Î²-cyclodextrin inclusion complexes with vitamin A and its esters: A comparative experimental and molecular modeling study

Xu, Xiaohu, Peng, Siyu, Bao, Guanke, Zhang, Haiyang, Yin, Chunhua

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.20 MB

2021

12

Structural basis of binding and justification for the urease inhibitory activity of acetamide hybrids of N-substituted 1,3,4-oxadiazoles and piperidines

Khan, Farman Ali, Rehman, Aziz Ur, Abbasi, Muhammad Athar, Afridi, Sahib Gul, Khan, Asifullah, Lodhi, Muhammad Arif, Khan, Ajmal

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 3.15 MB

2021

13

Preparation of acetylcholine biosensor for the diagnosis of Alzheimer's disease

Bodur, Onur Can, HasanoÄlu Ãzkan, Elvan, Ãolak, Ãzlem, Arslan, Halit, SarÄ±, NurÅen, DiÅli, Ali, Arslan, Fatma

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.86 MB

2021

14

Structural and vibrational spectral contributions to the nonlinear optical properties of 2-Amino-3-nitropyridinium 4-hydroxybenzenesulfonate: A DFT study

Sreelaja, P.V., Ravikumar, C.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.87 MB

2021

15

Structure activity relationships (SAR) study to design and synthesize new tubulin inhibitors with enhanced anti-tubulin activity: In silico and in vitro analysis

Pandit, Amit, Yadav, Kratika, Reddy, Ramesh B, Sengupta, Sagnik, Sharma, Rajesh, Chelvam, Venkatesh

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.91 MB

2021

16

Facile synthesis, antimicrobial evaluation and molecular docking studies of pyrazole-imidazole-triazole hybrids

Punia, Suman, Verma, Vikas, Kumar, Devinder, Kumar, Ashwani, Deswal, Laxmi

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.85 MB

2021

17

Catalytic oxidative coupling of o-phenylenediamine, in-vitro antibacterial and antitumor activities of a gold(III)-bipyridine complex

Mahato, Rajani Kanta, Mahanty, Ayan Kumar, Paul, Suvendu, Gopal, Vinothini, Perumalsamy, Balaji, Balakrishnan, Gowdhami, Ramasamy, Thirumurugan, Dharumadurai, Dhanasekaran, Biswas, Bhaskar

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.92 MB

2021

18

Orthogonal hydrogen and halogen bonding facilitate intermolecular charge transfer between barbaturic acid and molecular halogens over g-C3N4 nanosheet: A comparative experimental and DFT calculations

Gobouri, Adil A., Altalhi, Tariq, Alkhaldi, Hayfa Hmoud, El-Shishtawy, Reda M., Ibrahim, Mohamed M., El-Sheshtawy, Hamdy S.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.91 MB

2021

19

Synthesis and X-ray crystal structures of polyfunctionalized 4H-chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium

Zanin, Lucas Lima, Jimenez, David Esteban Quintero, de Jesus, Matheus Pereira, Diniz, Luan Farinelli, Ellena, Javier, Porto, AndrÃ© Luiz Meleiro

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.12 MB

2021

20

Synthesis, spectroscopic, DFT, HSA binding and docking studies of new 1,5-bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)pentane-1,5-dione

Murugesan, Arul, Singh, Thishana, Rajamanikandan, Ramar, Vinu, Madhan, Ilanchelian, Malaichamy, Lin, Chia-Her, Gengan, Robert Moonsamy

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.34 MB

2021

21

Spectroscopic, structural and DFT studies of luminescent Pt(II) and Ag(I) complexes with an asymmetric 2,2â²-bipyridine chelating ligand

YÄ±lmaz, Ä°smail, Acar-SelÃ§uki, Nursel, Coles, Simon J, Pekdemir, Fatih, ÅengÃ¼l, Abdurrahman

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.74 MB

2021

22

Tetraacuo-bis-(N,N-dimethylacetamide-O)magnesium(II) chloride dihydrate. An option to improve magnesium effect on phosphatase stimulation and albumin binding

Martini, Nancy, Parente, Juliana E., Restrepo-Guerrero, Gonzalo, Franca, Carlos A., Piro, Oscar E., EcheverrÃa, Gustavo A., Williams, Patricia A.M., Ferrer, Evelina G.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.27 MB

2021

23

Structural studies on two new phosphoramides with the same [OC4H8N]P(O) segment by means of single-crystal X-ray diffraction, Hirshfeld surface analysis and 3D energy framework approach

Bozorgvar, Marjan Sadat, Tarahhomi, Atekeh, van der Lee, Arie

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 4.26 MB

2021

24

Solvent free and green synthesis of efficient solvochromism based coumarin moieties for quick visualization of LFPs and OLEDs applications

Kumar, Naveen, Udayabhanu,, Alghamdi, Abdulaziz Ali, Mahadevan, K.M., Nagaraju, G.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 5.26 MB

2021

25

Gold(I) and gold(III) complexes supported by a pyrazine / pyrimidine wingtip N-heterocyclic carbene: Synthesis, structure and DFT studies

Behera, Prafulla Kumar, Maity, Lakshmikanta, Kisan, Hemanta K., Dutta, Basudeb, Isab, Anvarhusein A., Chandra, Swapan K., Dinda, Joydev

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.56 MB

2021

26

Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks

Chiari, Laise P.A., da Silva, Aldineia P., de Oliveira, Aline A., Lipinski, CÃ©lio F., HonÃ³rio, Kathia M., da Silva, AlbÃ©rico B.F.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 4.89 MB

2021

27

N-substituted carbazoles as corrosion inhibitors in microbiologically influenced and acidic corrosion of mild steel: Gravimetric, electrochemical, surface and computational studies

Nwankwo, Henry U., Akpan, Ekemini D., Olasunkanmi, Lukman O., Verma, Chandrabhan, Al-Mohaimeed, Amal M., Farraj, Dunia A. Al, Ebenso, Eno E.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.15 MB

2021

28

Electronic and molecular characterization of an air-stable Cr(II) complex containing azo-anion-radicals

Mukherjee, Debojyoti, Manna, Rabindra Nath, Saha, Paramita, Mandal, Ujjwal, Mitra, Mainak

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.39 MB

2021

29

Enhanced photocatalytic activity by synergic action of ZIF-8 and NiFe2O4 under visible light irradiation

Faraji, Afsaneh, Mehrdadi, Nasser, Mahmoodi, Niyaz Mohammad, Baghdadi, Majid, Pardakhti, Alireza

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.85 MB

2021

30

Structural dynamics of COVID-19 main protease

Shekaari, Ashkan, Jafari, Mahmoud

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.33 MB

2021

31

Structural studies on the low-melting boron frits modified with bismuth (III) oxide

Litwinek-Rozbicka, Ewa, Bik, Maciej, JeleÅ, Piotr, Izak, Piotr, WÃ³jcik, Åukasz, Gajek, Marcin, Mastalska-PopÅawska, Joanna

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.10 MB

2021

32

Modular construction and photocatalytic properties of two Co(II) metal-organic frameworks

Wang, Jun, Zhou, Shanhe, Wang, Guangli, Hu, Wuxin, Kumar, Abhinav, Muddassir, Mohd.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.33 MB

2021

33

Synthesis and characterization of Fe /Co /Cu complexes with Schiff base ligand and their hybrid proteins, SOD activity and asymmetric catalytic oxidation of sulfides

Mo, Dan, Shi, Jingnan, Zhao, Dandan, Zhang, Yuzhen, Guan, Yifu, Shen, Yunjun, Bian, Hedong, Huang, Fuping, Wu, Shengfu

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.95 MB

2021

34

Fabrication of highly ordered nanoporous oxide layer on Ti6Al4V surfaces for improved corrosion resistance property

Saha, Sourav Kr., Park, Yang Jeong, Cho, Sung Oh

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.85 MB

2021

35

Energetically significant nitrileâ¯nitrile and unconventional CâHâ¯Ï(nitrile) interactions in pyridine based Ni(II) and Zn(II) coordination compounds: Antiproliferative evaluation and theoretical studies

Das, Amal, Sharma, Pranay, Frontera, Antonio, Verma, Akalesh K., Barcelo-Oliver, Miquel, Hussain, Sahid, Bhattacharyya, Manjit K.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 4.25 MB

2021

36

Synthesis, crystal structure, spectroscopic studies, NBO, AIM and SQMFF calculations of new pyridazinone derivative

Kalai, Fouad El, Karrouchi, Khalid, Baydere, Cemile, Daoui, Said, Allali, Mustapha, Dege, Necmi, Benchat, Noureddine, BrandÃ¡n, Silvia Antonia

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.93 MB

2021

37

Synthesis, structure and fluorescent sensing for nitrobenzene of a Zn-based MOF

Gan, Yong-Le, Huang, Ke-Rui, Li, Yong-Gang, Qin, Deng-Pan, Zhang, Dong-Mei, Zong, Zi-Ao, Cui, Lian-Sheng

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.75 MB

2021

38

Fabrication of superhydrophobic Ag@ZnO@Bi2WO6 membrane disc as flexible and photocatalytic active reusable SERS substrate

Korkmaz, Ilknur, Sakir, Menekse, Sarp, Gokhan, Salem, Samaa, Torun, Ilker, Volodkin, Dmitry, Yavuz, Emre, Onses, M. Serdar, Yilmaz, Erkan

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.69 MB

2021

39

A theoretical study of the interactions between carbon dioxide and some Group(III) trihalides: Implications in carbon dioxide sequestration

Nelson, Peter N.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 889 KB

2021

40

Functional properties of chitosan films with conjugated or incorporated salicylic acid

Hu, Fei, Sun, Tao, Xie, Jing, Xue, Bin, Li, Xiaohui, Gan, Jianhong, Li, Li, Bian, Xiaojun, Shao, Zehuai

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 831 KB

2021

41

A MC-spiropyran for smartphone assisted reversible, selective and nanomolar level detection of formic acid in water and gas phase

Kumar, Arvind, Kumar, Ajeet, Sahoo, Priya Ranjan, Kumar, Satish

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.83 MB

2021

42

A mathematical model to estimate binding sites for ligands in HSA and BSA based on spectrofluorimetry

Motta, Art Adriel Emidio de AraÃºjo, de Castro, Maria ClÃcia Stelling, Silva, Dilson, Cortez, CÃ©lia Martins

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.38 MB

2021

43

Synthesis and characterization of iodo derivatives of bis-salphen complexes

Lacaze, Melia, Saffon-Merceron, Nathalie, Silly, Fabien, Bonvoisin, Jacques

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.51 MB

2021

44

Editorial Board

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 602 KB

2021

45

Two co(ii)-Containing coordination polymers: Catalytic dye degradation and anti-cancer activity on the colon cancer cells by regulating the intestinal butyrate production and HDAC2 expression

Wang, Teng, Ling, Xiao, Guo, Shuang, Guo, Jian-Qiang

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 288 KB

2021

46

Tuning of halogen-bond strength: Comparative role of basicity and strength of Ï-hole

Bhattarai, Sumitra, Sutradhar, Dipankar, Chandra, Asit K.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 60 KB

2021

47

Spectroscopic studies, density functional theory calculations, non-linear optical properties, biological activity of 1-hydroxy-4-((4-(N-(pyrimidin-2-yl)sulfamoyl)phenyl)diazenyl)-2-naphthoic acid and its chelates with Nickel (II), Copper (II), Zinc (II) and Palladium (II) metal ions

Abdel-Kader, Nora S., Abdel-Latif, Samir A., El-Ansary, Aida L., Sayed, Amira G.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 324 KB

2021

48

Synthesis, DFT computational insights on structural, optical, photoelectrical characterizations and spectroscopic parameters of the novel (2E)-3-(4-methoxy-5-oxo-5H-furo[3, 2-g]chromen-6-yl)acrylonitrile(MOFCA)

Halim, Shimaa Abdel, Ibrahim, Magdy A.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.30 MB

2021

49

Structural and vibrational analyses of CePO4 synthetic monazite samples under an optimized precipitation process

Lalla, E.A., Shkolyar, S., Gilmour, C.M., Lozano-GorrÃn, A.D., Konstantinidis, M., Freemantle, J., Daly, M.G.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 3.22 MB

2021

50

Spectroscopic, viscometric and computational binding study of 1 and 2 substituted anthraquinone analogs to be potential anti-cancer agents

Awasthi, Pamita, Sharma, Anjali, Vatsal, Manu

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 64 KB

2021

51

Halide effect on the electron distribution in oxovanadium complexes bearing side-on (Î·2) dioxygen ligands: A combined crystallographic and theoretical study

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 327 KB

2021

52

Substitutional effects on the reactivity and thermal stability of dihydropyrimidinones

Adigun, Rasheed A., Malan, Frederick P., Balogun, Mohammed O., October, Natasha

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.25 MB

2021

53

On neighborhood Zagreb index of product graphs

Mondal, Sourav, De, Nilanjan, Pal, Anita

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.35 MB

2021

54

A novel penta-nuclear cobalt cluster exhibiting slow magnetic relaxation behavior

Wang, Qin, Yu, Li-Ping, Zhang, Zhi-Qian, Chen, Ling, Zhang, Shen, Hua, Yu-Peng, Wang, Jie, Shi, Ying, Wang, Wen-Min

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.29 MB

2021

55

Synthesis and anti-corrosive potential of Schiff bases derived 4-nitrocinnamaldehyde for mild steel in HCl medium: Experimental and DFT studies

Odewole, Olufemi A., Ibeji, Collins U., Oluwasola, Henry O., Oyeneyin, Oluwatoba E., Akpomie, Kovo G., Ugwu, Chijioke M., Ugwu, Chinelo G., Bakare, Temitope E.

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 2.45 MB

2021

56

Excited state structure of isolated 4-cyanoindole from a combined Franck-Condon and rotational constants analysisâ

Henrichs, Christian, Reineke, Malte, Hebestreit, Marie-Luise, Schmitt, Michael

Журнал:

Journal of Molecular Structure

Рік:

2021

Файл:

PDF, 1.23 MB

2021