Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (2Z)-4-benzyl-2-(2,4-dichlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one by Nada Kheira Sebbar, Brahim Hni, Tuncer Hökelek, Mohamed Labd Taha, Joel T. Mague, Lhoussaine El Ghayati, El Mokhtar Essassi

“…Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, the C—HBnz...OThz and C—HMethy...SThz hydrogen-bond energies are 55.0 and 27.1 kJ mol−1, respectively. …”
Get full text

Exploration of Microbially Derived Natural Compounds against Monkeypox Virus as Viral Core Cysteine Proteinase Inhibitors by Amit Dubey, Maha M. Alawi, Thamir A. Alandijany, Isra M. Alsaady, Sarah A. Altwaim, Amaresh Kumar Sahoo, Vivek Dhar Dwivedi, Esam Ibraheem Azhar

Get full text

Identification of a Novel Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase: In Vitro and In Silico Studies by Raquel B. M. de Almeida, Deyse B. Barbosa, Mayra R. do Bomfim, Jéssika A. O. Amparo, Bruno S. Andrade, Silvia L. Costa, Joaquín M. Campos, Jorddy N. Cruz, Cleydson B. R. Santos, Franco H. A. Leite, Mariana B. Botura

Get full text

An automated framework for NMR chemical shift calculations of small organic molecules by Yasemin Yesiltepe, Jamie R. Nuñez, Sean M. Colby, Dennis G. Thomas, Mark I. Borkum, Patrick N. Reardon, Nancy M. Washton, Thomas O. Metz, Justin G. Teeguarden, Niranjan Govind, Ryan S. Renslow

“…ISiCLE performs density functional theory (DFT)-based calculations for predicting chemical properties—specifically NMR chemical shifts in this manuscript—via the open source, high-performance computational chemistry software, NWChem. ISiCLE calculates the NMR chemical shifts of sets of molecules using any available combination of DFT method, solvent, and NMR-active nuclei, using both user-selected reference compounds and/or linear regression methods. …”
Get full text

Diabetes mellitus type 2: Exploratory data analysis based on clinical reading by Nedyalkova Miroslava, Madurga Sergio, Ballabio Davide, Robeva Ralitsa, Romanova Julia, Kichev Ilia, Elenkova Atanaska, Simeonov Vasil

Get full text

Discovery of Ircinianin Lactones B and C—Two New Cyclic Sesterterpenes from the Marine Sponge <i>Ircinia wistarii</i> by Thomas Majer, Keshab Bhattarai, Jan Straetener, Justus Pohlmann, Patrick Cahill, Markus O. Zimmermann, Marc P. Hübner, Marcel Kaiser, Johan Svenson, Michael Schindler, Heike Brötz-Oesterhelt, Frank M. Boeckler, Harald Gross

“…Despite their labile nature, the structures could be established using a combination of spectroscopic data, including HRESIMS and 1D/2D NMR techniques, as well as computational chemistry and quantum-mechanical calculations. …”
Get full text

New strategies for identifying and masking the bitter taste in traditional herbal medicines: The example of Huanglian Jiedu Decoction by Xiumei Ke, Hongyan Ma, Junxuan Yang, Min Qiu, Jianwei Wang, Li Han, Dingkun Zhang

“…Subsequently, computational chemistry, molecular docking, and infrared characterization (IR) techniques were then used to explicate the mechanism of flavor masking. …”
Get full text

Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate by Yassir Filali Baba, Sonia Hayani, Samira Dalbouha, Tuncer Hökelek, Fouad Ouazzani Chahdi, Joel T. Mague, Youssef Kandri Rodi, Nada Kheira Sebbar, El Mokhtar Essassi

“…A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (34.2%), H...O/O...H (19.9%), H...Cl/Cl...H (12.8%), H...C/C...H (10.3%) and C...C (9.7%) interactions. Computational chemistry indicates that in the crystal, the C—H...Cl hydrogen-bond energy is −37.4 kJ mol−1, while the C—H...O hydrogen-bond energies are −45.4 and −29.2 kJ mol−1. …”
Get full text

Studi Teoritis Senyawa Turunan Kalkon Hidroksi Sebagai Sensor Kimia Berbagai Anion by Fitra Perdana, Karna Wijaya, Ria Armunanto

Get full text

Prediction of Cu Zeolite NH₃-SCR Activity from Variable Temperature ¹H NMR Spectroscopy by Sambhu Radhakrishnan, Sam Smet, C. Vinod Chandran, Sreeprasanth Pulinthanathu Sree, Karel Duerinckx, Gina Vanbutsele, Johan A. Martens, Eric Breynaert

“…Cu atom mobility has been implicated by computational chemistry as a key factor in this process. This report demonstrates how variable temperature ¹H NMR reveals the Cu induced generation of sharp ¹H resonances associated with a low concentration of sites on the zeolite. …”
Get full text

Synthesis, Anti-Proliferative Activity Evaluation and 3D-QSAR Study of Naphthoquinone Derivatives as Potential Anti-Colorectal Cancer Agents by Julio Acuña, Jhoan Piermattey, Daneiva Caro, Sven Bannwitz, Luis Barrios, Jairo López, Yanet Ocampo, Ricardo Vivas-Reyes, Fabio Aristizábal, Ricardo Gaitán, Klaus Müller, Luis Franco

Get full text

In silico Druggability Assessment of the NUDIX Hydrolase Protein Family as a Workflow for Target Prioritization by Maurice Michel, Evert J. Homan, Elisée Wiita, Kia Pedersen, Ingrid Almlöf, Anna-Lena Gustavsson, Thomas Lundbäck, Thomas Lundbäck, Thomas Helleday, Thomas Helleday, Ulrika Warpman Berglund

“…Computational chemistry has now been widely accepted as a useful tool for shortening lead times in early drug discovery. …”
Get full text

Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of <i>Cycas pectinata</i> Buch.-Ham. Compounds by Jinnat Rahman, Abu Montakim Tareq, Md. Mohotasin Hossain, Shahenur Alam Sakib, Mohammad Nazmul Islam, Md. Hazrat Ali, A. B. M. Neshar Uddin, Muminul Hoque, Mst. Samima Nasrin, Talha Bin Emran, Raffaele Capasso, A. S. M. Ali Reza, Jesus Simal-Gandara

Get full text

Synthesis and Evaluation of Novel <i>S</i>-alkyl Phthalimide- and <i>S</i>-benzyl-oxadiazole-quinoline Hybrids as Inhibitors of Monoamine Oxidase and Acetylcholinesterase by Bilal Ahmad Khan, Syeda Shamila Hamdani, Saquib Jalil, Syeda Abida Ejaz, Jamshed Iqbal, Ahmed M. Shawky, Alaa M. Alqahtani, Gamal A. Gabr, Mahmoud A. A. Ibrahim, Peter A. Sidhom

Get full text

Inhibition of matrix metalloproteinases by HIV-1 integrase strand transfer inhibitors by Emma G. Foster, Nicholas Y. Palermo, Yutong Liu, Benson Edagwa, Howard E. Gendelman, Howard E. Gendelman, Aditya N. Bade

Get full text

Cytotoxic and Infection-Controlled Investigations of Novel Dihydropyridine Hybrids: An Efficient Synthesis and Molecular-Docking Studies by Mallikarjuna R. Guda, Grigory. V. Zyryanov, Amit Dubey, Venkata Subbaiah Munagapati, Jet-Chau Wen

Get full text

Structure–Activity Relationships and Molecular Docking Analysis of Mcl-1 Targeting Renieramycin T Analogues in Patient-derived Lung Cancer Cells by Korrakod Petsri, Masashi Yokoya, Sucharat Tungsukruthai, Thanyada Rungrotmongkol, Bodee Nutho, Chanida Vinayanuwattikun, Naoki Saito, Takehiro Matsubara, Ryo Sato, Pithi Chanvorachote

Get full text

An Efficient Algorithm to Count Tree-Like Graphs with a Given Number of Vertices and Self-Loops by Naveed Ahmed Azam, Aleksandar Shurbevski, Hiroshi Nagamochi

“…Graph enumeration with given constraints is an interesting problem considered to be one of the fundamental problems in graph theory, with many applications in natural sciences and engineering such as bio-informatics and computational chemistry. For any two integers <inline-formula><math display="inline"><semantics><mrow><mi>n</mi><mo>≥</mo><mn>1</mn></mrow></semantics></math></inline-formula> and <inline-formula><math display="inline"><semantics><mrow><mi mathvariant="sans-serif">Δ</mi><mo>≥</mo><mn>0</mn></mrow></semantics></math></inline-formula>, we propose a method to count all non-isomorphic trees with <i>n</i> vertices, <inline-formula><math display="inline"><semantics><mi mathvariant="sans-serif">Δ</mi></semantics></math></inline-formula> self-loops, and no multi-edges based on dynamic programming. …”
Get full text

Study of Structure Activity Correlation of 7-O-Amide Hesperetine Derivative based on Descriptor Calculation by Using AM1 as Anti-Inflammatory Candidate by La Kilo Akram, Masi Supriadi, Natalia Botutihe Deasy, La Kilo Jafar, Ode Aman La, Alio La, Kadir Kilo Ahmad

“…The research data were obtained from the results of quantum chemistry calculations assist with computational chemistry code and statistical analysis of multiple linear regressions. …”
Get full text

Exploring the Anti-Hypoxaemia Effect of Hydromethylthionine: A Prospective Study of Phase 3 Clinical Trial Participants by Mohammad Arastoo, Michael P. Mazanetz, Sonya Miller, Helen Shiells, Claire Hull, Keith Robinson, John M. D. Storey, Charles R. Harrington, Claude M. Wischik

“…Minimum-energy computational chemistry revealed that HMT can bind within 2.10 Å of heme iron by donating a pair of electrons from the central nitrogen of HMT to <i>d</i> orbitals of heme iron, but with lower affinity than oxygen. …”
Get full text