QSAR modelling and docking analysis of some thiazole analogues as alfa-glucosidase inhibitors by Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

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Computational journey to unveil organophosphorothioate pesticides’ metabolism: A focus on chlorpyrifos and CYP2C19 mutational landscape by Lorenzo Pedroni, Florinda Perugino, Chiara Dall’Asta, Gianni Galaverna, Franca Maria Buratti, Emanuela Testai, Luca Dellafiora

Subjects: “…Molecular modelling…”
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Potent Antimicrobial Azoles: Synthesis, In Vitro and In Silico Study by Zeynep Özdemir, Yaren Nur Zenni, Arzu Karakurt, Suat Sari, Selma Saraç, Mevlüt Akdağ, İrem Bozbey Merde, Didem Kart, Roberto Venanzoni, Giancarlo Angeles Flores, Paola Angelini, Muzammil Kabier, Bijo Mathew, Simone Carradori

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Leveraging graph neural networks to predict Hammett’s constants for benzoic acid derivatives by Vaneet Saini, Ranjeet Kumar

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Electrochemical and quantum chemical investigation on the adsorption behavior of a schiff base and its metal complex for corrosion protection of mild steel in 15 wt% HCl solution by Badr El-Haitout, Ratnaningsih Eko Sardjono, Bouchra Es-Sounni, Maryam Chafiq, Rachid Salghi, Mohamed Bakhouch, Aisha H. Al-Moubaraki, Jamilah M. Al-Ahmari, Azza A. Al-Ghamdi, Mohammed Fahim, Belkheir Hammouti, Abdelkarim Chaouiki, Young Gun Ko

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Synthesis and biological evaluation of ortho-phenyl phenylhydroxamic acids containing phenothiazine with improved selectivity for class IIa histone deacetylases by Kai-Cheng Hsu, Yun-Yi Huang, Jung-Chun Chu, Yu-Wen Huang, Jing-Lan Hu, Tony Eight Lin, Shih-Chung Yen, Jing-Ru Weng, Wei-Jan Huang

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Exploring TAS2R46 biomechanics through molecular dynamics and network analysis by Marco Cannariato, Riccardo Fanunza, Eric A. Zizzi, Marcello Miceli, Giacomo Di Benedetto, Marco A. Deriu, Lorenzo Pallante

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Exploring the key structural attributes and chemico-biological interactions of pyridinone-based SARS-CoV-2 3CLpro inhibitors through validated structure-based drug design strategie... by Suvankar Banerjee, Sandip Kumar Baidya, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari

Subjects: “…Structure-based molecular modelling…”
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Discovery and Characterization of Two Selective Inhibitors for a Mu-Class Glutathione S-Transferase of 25 kDa from <i>Taenia solium</i> Using Computational and Bioinformatics Tools by César Sánchez-Juárez, Roberto Flores-López, Lluvia de Carolina Sánchez-Pérez, Ponciano García-Gutiérrez, Lucía Jiménez, Abraham Landa, Rafael A. Zubillaga

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INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS by Raphael S. F. Silva, Marcus Vinícius H. Faria, Joyce F. S. D. de Almeida, Tanos C. C. França

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Design of Ctenophore Ca²⁺-Regulated Photoprotein Berovin Capable of Being Converted into Active Protein Under Physiological Conditions: Computational and Experimental Ap... by Ludmila P. Burakova, Nikita V. Ivanisenko, Natalia V. Rukosueva, Vladimir A. Ivanisenko, Eugene S. Vysotski

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Microwave coprocessing of modafinil with Gelucire®: Thermal and compression characteristics by Derar Omari, Assayed Sallam, Iyad Rashid, Shereen M. Assaf, Faisal Akayleh, Khaldoun A. Al-Sou′od

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Chemical Analysis and Biological Potential of Cotton Lavender Ethanolic Extract (<i>Santolina chamaecyparissus</i> L., Asteraceae) by Katarina Radovanović, Dajana Vukić, Nebojša Kladar, Maja Hitl, Neda Gavarić, Milica Aćimović

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Identification of Novel 4-Oxo-4H-chromen-Hydroxamic Acid Derivative Targeting Selected HDAC Isoforms by Rosaline Ashraf, Mai Adel, Rabah A. T. Serya, Khaled A. M. Abouzid

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Design and experimental validation of the action of small molecule-based inhibitors of the FADD protein by N. V. Ivanisenko, L. Hillert, V. A. Ivanisenko, I. N. Lavrik

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A Spectroscopic and In Silico Description of the Non-Covalent Interactions of Phthalic Acid Imide Derivatives with Deoxyribonucleic Acid—Insights into Their Binding Characteristics... by Aleksandra Marciniak, Edward Krzyżak, Dominika Szkatuła, Krystian Mazurkiewicz, Aleksandra Kotynia

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Potential trace element markers of naphthogenesis processes: modeling and experimentation by Tatyana N. Aleksandrova, Valentin V. Kuznetsov, Nadezhda V. Nikolaeva

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Recent Applications of In Silico Approaches for Studying Receptor Mutations Associated with Human Pathologies by Matteo Pappalardo, Federica Maria Sipala, Milena Cristina Nicolosi, Salvatore Guccione, Simone Ronsisvalle

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Design and synthesis of antiproliferative 2-oxoindolin-3-ylidenes incorporating urea function with potential VEGFR-2 inhibitory properties by Dalia R. Aboshouk, M. Adel Youssef, Siva S. Panda, Benson M. Kariuki, Mohamed S. Bekheit, Ahmed R. Hamed, Walid Fayad, Ahmed A. F. Soliman, Adel S. Girgis

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Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular... by Xiangshuai Li, Shiyu Li, Yang Liu, Li Cui, Daibin Yang, Shuning Chen, Xusheng Shao, Huizhu Yuan, Xiaojing Yan

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