Sökresultat - "density functional theory"

Emodin Scavenging of Superoxide Radical Includes π-π Interaction. X-Ray Crystal Structure, Hydrodynamic Voltammetry and Theoretical Studies av Miriam Rossi, Kelly Wen, Francesco Caruso, Stuart Belli

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Molecular modelling of four penicillins: bencylpenicillin, phenoxymethylpenicillin, ampicillin and amoxicillin av Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

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Effective and Novel Application of Hydrodynamic Voltammetry to the Study of Superoxide Radical Scavenging by Natural Phenolic Antioxidants av Stuart Belli, Miriam Rossi, Nora Molasky, Lauren Middleton, Charles Caldwell, Casey Bartow-McKenney, Michelle Duong, Jana Chiu, Elizabeth Gibbs, Allison Caldwell, Christopher Gahn, Francesco Caruso

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Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents av Ahmed Mahal, Marwan Al-Janabi, Volkan Eyüpoğlu, Anas Alkhouri, Samir Chtita, Mustafa M. Kadhim, Ahmad J. Obaidullah, Jawaher M. Alotaibi, Xiaoyi Wei, Mohammad Rizki Fadhil Pratama

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On the Absolute Stereochemistry of Tolterodine: A Circular Dichroism Study av Marcin Górecki, Valerio Zullo, Anna Iuliano, Gennaro Pescitelli

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Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin av Daniel R. Ramos, Paul G. Furtmüller, Christian Obinger, Ángeles Peña-Gallego, Ignacio Pérez-Juste, J. Arturo Santaballa

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Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease av Muhammad Yar, Muhammad Arshad, Ariba Farooq, Mazhar Amjad Gilani, Khurshid Ayub, Asma Ejaz, Anupriya Kumar, Ichiya Ninomiya

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Computational Development of Inhibitors of Plasmid-Borne Bacterial Dihydrofolate Reductase av Pedro J. Silva

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Effect of Side Chain Functional Groups on the DPPH Radical Scavenging Activity of Bisabolane-Type Phenols av Kazuya Ichikawa, Ryosuke Sasada, Kosuke Chiba, Hiroaki Gotoh

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A Quantum Chemical Deep-Dive into the π-π Interactions of 3-Methylindole and Its Halogenated Derivatives-Towards an Improved Ligand Design and Tryptophan Stacking av Ruben Van Lommel, Tom Bettens, Thomas M. A. Barlow, Jolien Bertouille, Steven Ballet, Frank De Proft

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Investigation of the Atypical Glass Transition and Recrystallization Behavior of Amorphous Prazosin Salts av Arvind K. Bansal, Dharmesh Popat, Lokesh Kumar

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Molecular modelling of four penicillins: bencylpenicillin, phenoxymethylpenicillin, ampicillin and amoxicillin av Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

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Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives av Ammar A Mahmood Kubba, Nedaa A. A. Rahim

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Different Effects of Strong-Bonded Water with Different Degrees of Substitution of Sodium Sulfobutylether-β-cyclodextrin on Encapsulation av Xiaofeng Wang, Jiaqi Huang, Dengchen Yang, Ting Huang, Yang Yang, Jiasheng Tu, Jian Zou, Huimin Sun, Xia Zhao, Rui Yang

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Synthesis, biological evaluation and theoretical studies of (E)-1-(4-sulfamoyl-phenylethyl)-3-arylidene-5-aryl-1H-pyrrol-2(3H)-ones as human carbonic anhydrase inhibitors av Farhat Ramzan, Syed Ayaz Nabi, Mehak Saba Lone, Alessandro Bonardi, Aabid Hamid, Sameena Bano, Kalicharan Sharma, Syed Shafi, Mohammed Samim, Kalim Javed, Claudiu T. Supuran

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Stereoselectivity of Aldose Reductase in the Reduction of Glutathionyl-Hydroxynonanal Adduct av Francesco Balestri, Vito Barracco, Giovanni Renzone, Tiziano Tuccinardi, Christian Silvio Pomelli, Mario Cappiello, Marco Lessi, Rossella Rotondo, Fabio Bellina, Andrea Scaloni, Umberto Mura, Antonella Del Corso, Roberta Moschini

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Green One-Pot Synthesis of Coumarin-Hydroxybenzohydrazide Hybrids and Their Antioxidant Potency av Marko R. Antonijević, Dušica M. Simijonović, Edina H. Avdović, Andrija Ćirić, Zorica D. Petrović, Jasmina Dimitrić Marković, Višnja Stepanić, Zoran S. Marković

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Computer-aided rational design of acyclovir analogs to inhibit purine nucleoside phosphorylase av Nusrat Jahan Selsi, Lira Barua, Debpriya Bhattacharjee, Gulamur Rahman, Syeda Sakiatuz Zannat, Najia Absar Munia, Rubaiyat Fahad, Tanjiba Harun Bipasha, Azizur Rahman, Raju Dash

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Physicochemical Characterization of a Co-Amorphous Atorvastatin-Irbesartan System with a Potential Application in Fixed-Dose Combination Therapy av Marcin Skotnicki, Barbara Jadach, Agnieszka Skotnicka, Bartłomiej Milanowski, Lidia Tajber, Marek Pyda, Jacek Kujawski

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Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives av R. Divya Mohan, S. A. Anaswara, Naveen V. Kulkarni, Dimitar G. Bojilov, Stanimir P. Manolov, Iliyan I. Ivanov, Jamelah S. Al-Otaibi, Y. Sheena Mary

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