Search Results - "density functional theory"

Tackling Stereochemistry in Drug Molecules with Vibrational Optical Activity by Jonathan Bogaerts, Roy Aerts, Tom Vermeyen, Christian Johannessen, Wouter Herrebout, Joao M. Batista

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Cembrane-type diterpenoids from the South China Sea soft coral Sarcophyton mililatensis by Songwei Li, Fei Ye, Zhengdan Zhu, Hui Huang, Shuichun Mao, Yuewei Guo

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Biological evaluation, molecular docking and DFT calculations of pyrrole-based derivatives as dual acting AChE/MAO-B inhibitors by Emilio Mateev, Maya Georgieva

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Experimental and Computational Study of the Antioxidative Potential of Novel Nitro and Amino Substituted Benzimidazole/Benzothiazole-2-Carboxamides with Antiproliferative Activity by Maja Cindrić, Irena Sović, Marija Mioč, Lucija Hok, Ida Boček, Petra Roškarić, Kristina Butković, Irena Martin-Kleiner, Kristina Starčević, Robert Vianello, Marijeta Kralj, Marijana Hranjec

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Exploring molecular docking with E-pharmacophore and QSAR models to predict potent inhibitors of 14-α-demethylase protease from Moringa spp by Damilola Alex Omoboyowa

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Effect of Deep Eutectic System (DES) on Oral Bioavailability of Celecoxib: In Silico, In Vitro, and In Vivo Study by Soumalya Chakraborty, Rohit Y. Sathe, Jaydeep H. Chormale, Ashish Dangi, Prasad V. Bharatam, Arvind K. Bansal

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Monoalkylated Epigallocatechin-3-gallate (C18-EGCG) as Novel Lipophilic EGCG Derivative: Characterization and Antioxidant Evaluation by Cristina Minnelli, Roberta Galeazzi, Emiliano Laudadio, Adolfo Amici, Dario Rusciano, Tatiana Armeni, Mattia Cantarini, Pierluigi Stipa, Giovanna Mobbili

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Theoretical Study of Radical Inactivation, LOX Inhibition, and Iron Chelation: The Role of Ferulic Acid in Skin Protection against UVA Induced Oxidative Stress by Ana Amić, Jasmina M. Dimitrić Marković, Zoran Marković, Dejan Milenković, Žiko Milanović, Marko Antonijević, Denisa Mastiľák Cagardová, Jaime Rodríguez-Guerra Pedregal

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Sulfur-enriched alkaloids from the root of Isatis indigotica by Qinglan Guo, Chengbo Xu, Minghua Chen, Sheng Lin, Yuhuan Li, Chenggen Zhu, Jiandong Jiang, Yongchun Yang, Jiangong Shi

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Virtual screening, molecular docking, MD simulation studies, DFT calculations, ADMET, and drug likeness of Diaza-adamantane as potential MAPKERK inhibitors by Davood Gheidari, Morteza Mehrdad, Foroozan Hoseini

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Antioxidants into Nopal (<i>Opuntia ficus-indica</i>), Important Inhibitors of Free Radicals' Formation by Romina Castañeda-Arriaga, Adriana Perez-Gonzalez, Tiziana Marino, Nino Russo, Annia Galano

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Natural Chain-Breaking Antioxidants and Their Synthetic Analogs as Modulators of Oxidative Stress by Vessela D. Kancheva, Maria Antonietta Dettori, Davide Fabbri, Petko Alov, Silvia E. Angelova, Adriana K. Slavova-Kazakova, Paola Carta, Valerii A. Menshov, Olga I. Yablonskaya, Aleksei V. Trofimov, Ivanka Tsakovska, Luciano Saso

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A Simple Computational Tool for Accurate, Quantitative Prediction of One-Electron Reduction Potentials of Hypoxia-Activated Tirapazamine Analogues by Hassan RH Elsaidi, Leonard I Wiebe, Piyush Kumar

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Chemical Composition, Antioxidant Potential, and Nutritional Evaluation of Cultivated Sorghum Grains: A Combined Experimental, Theoretical, and Multivariate Analysis by Simona Jaćimović, Biljana Kiprovski, Petar Ristivojević, Dušan Dimić, Đura Nakarada, Biljana Dojčinović, Vladimir Sikora, Nemanja Teslić, Nebojša Đ. Pantelić

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First-principles studies on structural, electronic and optical properties of Fe-doped NiS2 counter electrode for Dye- sensitised solar cells using DFT+U / Nur Aisyah Ab Malik Marwa... by Ab Malik Marwan, Nur Aisyah, Md Jahangir Alam, Nurakma Natasya, Samat, Mohd Hazrie, Mohyedin, Muhammad Zamir, Hussin, Nur Hafiz, Hassan, Oskar Hasdinor, Yahya, Muhd Zu Azhan, Mohamad Taib, Mohamad Fariz

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SINTESIS, KARAKTERISASI DAN KINERJA KATALIS NANOKOMPOSIT ZnO/NiO DALAM FOTODEGRADASI ZAT WARNA by Sadina Sahitya Dewi, -

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Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys by Al-Zoubi, N.

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Experimental and computational study on anti-gastric cancer activity and mechanism of evodiamine derivatives by Jingli Liu, Yingying Xue, Kaidi Bai, Fei Yan, Xu Long, Hui Guo, Hao Yan, Guozheng Huang, Jing Zhou, Yuping Tang

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Antioxidant Properties of Thymoquinone, Thymohydroquinone and Black Cumin (<i>Nigella sativa</i> L.) Seed Oil: Scavenging of Superoxide Radical Studied Using Cyclic Voltammetry, DF... by Raiyan Sakib, Francesco Caruso, Sandjida Aktar, Stuart Belli, Sarjit Kaur, Melissa Hernandez, Miriam Rossi

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In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from <i>Paeonia Ostii</i> 'Feng Dan' Hydrolysate by Min Wang, Cong Li, Haoyu Li, Zibo Wu, Bang Chen, Yibo Lei, Yehua Shen

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