COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Mehdi Oubahmane, Ismail Hdoufane, Imane Bjij, Carola Jerves, Didier Villemin, Driss Cherqaoui (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Photoreaction of 2-chlorothiophenol studied by low-temperature matrix-isolation IR spectroscopy with DFT calculation
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Masazumi Hayashi, Rintaro Ichihara, Nobuyuki Akai, Munetaka Nakata (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Synthesis, structural, spectral and antibacterial activity of organic-inorganic compound (C7H9N4O2).[ZnCl3(H2O)] with theophyllinium as Counter Cation
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Hicham EL Hamdani, Mohamed EL Amane, Aziz Bouymajane (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, 3D energy frameworks studies of Schiff base derivative 2,2′-((1Z,1′Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Chandini KM, Fares Hezam Al-Ostoot, Eman E. Shehata, Nuha Y. Elamin, Hela Ferjani, Sridhar MA, Lokanath NK (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Biological evaluation and molecular docking studies of 4-aminobenzohydrazide derivatives as cholinesterase inhibitors
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Zuleyha Almaz, Aykut Oztekin, Ayse Tan, Hasan Ozdemir (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Synthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and ADME/T studies
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Mohamed Rbaa, Asmaa Oubihi, Halima Hajji, Burak Tüzün, Abdelhadi Hichar, El Hassane Anouar, Elyor Berdimurodov, Mohammed Aziz Ajana, Abdelkader Zarrouk, Brahim Lakhrissi (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Study of compatibility between eco-friendly insulating medium C6F12O and sealing material EPDM
Publication date: 15 November 2021Source: Journal of Molecular Structure, Volume 1244Author(s): Xiaoxing Zhang, Jiaqi Lan, Shuangshuang Tian, Xiajin Rao, Xiaohan Li, Zian Yuan, Xiaoping Jin, Shen Gao, Xiaolong Zhang (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 26, 2021 Category: Molecular Biology Source Type: research
Molecular structure, covalent and non-covalent interactions of an oxaborole derivative (L-PRO2F3PBA): FTIR, X-ray diffraction and QTAIM approach
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): Ofelia Hernández-Negrete, Rogerio R. Sotelo-Mundo, Hilda E. Esparza-Ponce, Javier Hernández-Paredes (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 25, 2021 Category: Molecular Biology Source Type: research
Influence of solute-solvent interactions at the crystal-solution interface on the growth and morphology of the nonlinear optical single crystal methyl-p-hydroxybenzoate (p-MHB)
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): K. Sritharan, V. Manikandan, K. Srinivasan (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 25, 2021 Category: Molecular Biology Source Type: research
A comparative theoretical study of the chiral discrimination of phenylalanine enantiomers by the cyclic peptides with different sizes as discriminating agents: A DFT study
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): Mahdieh Mozaffari Majd, Hossein Farrokhpour, Alireza Najafi Chermahini, Hossein.A. Dabbagh (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 23, 2021 Category: Molecular Biology Source Type: research
N-[4-(phenyl telluro) butyl] phthalimide: Synthesis, spectral characterization, DFT studies and its complexes with mercury salts
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): Ambika Chopra, Aysha Fatima, Sanjay Kumar Srivastava, Nazia Siddiqui, Saleem Javed (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 23, 2021 Category: Molecular Biology Source Type: research
2-Methyl-4-Nitroaniline Derived Novel Organic NLO crystal: Experimental and Theoretical Analysis
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): M. Shankar, K. Thirupugalmani, K. Nehru, S. Athimoolam, V. Tamilmani, I. Vetha Potheher (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 23, 2021 Category: Molecular Biology Source Type: research
Synthesis, characterization, theoretical studies and antimicrobial activity of novel 1-(2‑hydroxy-4-propoxy-3-propylphenyl)ethanones bearing thiotetrazole
Publication date: 15 October 2021Source: Journal of Molecular Structure, Volume 1242Author(s): Ali Disli, Esin Eylem Yucesoy, Yusuf Erdogdu, Mehmet Tahir Gulluoglu, Ali Ozturk, Gulay Dilek (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 22, 2021 Category: Molecular Biology Source Type: research
Facile preparation of molecular-imprinted polymers for selective extraction of theophylline molecular from aqueous solution
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): Jian Jiao, Zhiyong Zhou, Shichao Tian, Zhongqi Ren (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 22, 2021 Category: Molecular Biology Source Type: research
Jet cooled laser-induced fluorescence spectroscopy of tantalum monocarbide: Observation of the ground state vibrations and the low-energy states
Publication date: 5 November 2021Source: Journal of Molecular Structure, Volume 1243Author(s): S.G. Nakhate, Sheo Mukund, Soumen Bhattacharyya (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - June 22, 2021 Category: Molecular Biology Source Type: research
