Search Results - "density functional theory"

Formulation development of lipid polymer hybrid nanoparticles of doxorubicin and its in-vitro, in-vivo and computational evaluation by Muhammad Shafique, Maqsood Ur Rehman, Maqsood Ur Rehman, Zul Kamal, Rami M. Alzhrani, Sameer Alshehri, Ali H. Alamri, Mohammed Ali Bakkari, Fahad Y. Sabei, Awaji Y. Safhi, Ahmed M. Mohammed, Mohamed A. El Hamd, Mohamed A. El Hamd, Saud Almawash

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Eutectic Mixture Formation and Relaxation Dynamics of Coamorphous Mixtures of Two Benzodiazepine Drugs by Sofia Valenti, Claudio Cazorla, Michela Romanini, Josep Lluís Tamarit, Roberto Macovez

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Carajurin Induces Apoptosis in <i>Leishmania amazonensis</i> Promastigotes through Reactive Oxygen Species Production and Mitochondrial Dysfunction by João Victor Silva-Silva, Carla J. Moragas-Tellis, Maria S. S. Chagas, Paulo Victor R. Souza, Davyson L. Moreira, Daiana J. Hardoim, Noemi N. Taniwaki, Vanessa F. A. Costa, Alvaro L. Bertho, Daniela Brondani, Eduardo Zapp, Aldo Sena de Oliveira, Kátia S. Calabrese, Maria D. Behrens, Fernando Almeida-Souza

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Novel Sulfonylurea Derivatives as Potential Antimicrobial Agents: Chemical Synthesis, Biological Evaluation, and Computational Study by Fan-Fei Meng, Ming-Hao Shang, Wei Wei, Zhen-Wu Yu, Jun-Lian Liu, Zheng-Ming Li, Zhong-Wen Wang, Jian-Guo Wang, Huan-Qin Dai

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Unravelling the Influence of Chlorogenic Acid on the Antioxidant Phytochemistry of Avocado (<i>Persea americana</i> Mill.) Fruit Peel by Gloria O. Izu, Emmanuel Mfotie Njoya, Gaetan T. Tabakam, Jennifer Nambooze, Kgalaletso P. Otukile, Seiso E. Tsoeu, Victoria O. Fasiku, Ayodeji M. Adegoke, Ochuko L. Erukainure, Samson S. Mashele, Tshepiso J. Makhafola, Mamello P. Sekhoacha, Chika I. Chukwuma

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New Quinazolin-4(3H)-One Derivatives Incorporating Isoxazole Moiety as Antioxidant Agents: Synthesis, Structural Characterization, and Theoretical DFT Mechanistic Study by Yassine Rhazi, Riham Sghyar, Noemi Deak, Bouchra Es-Sounni, Bouchra Rossafi, Albert Soran, Mustapha Laghmari, Azize Arzine, Asmae Nakkabi, Khalil Hammani, Samir Chtita, Mohammed M. Alanazi, Gabriela Nemes, Mohamed El. Yazidi

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Distinctive Supramolecular Features of β-Cyclodextrin Inclusion Complexes with Antidepressants Protriptyline and Maprotiline: A Comprehensive Structural Investigation by Thammarat Aree

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Antioxidant and Anticancer Potential of the New Cu(II) Complexes Bearing Imine-Phenolate Ligands with Pendant Amine N-Donor Groups by Adriana Castro Pinheiro, Ianka Jacondino Nunes, Wesley Vieira Ferreira, Paula Pellenz Tomasini, Cristiano Trindade, Carolina Cristóvão Martins, Ethel Antunes Wilhelm, Robson da Silva Oliboni, Paulo Augusto Netz, Rafael Stieler, Osvaldo de Lazaro Casagrande, Jenifer Saffi

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Drug-release system of microchannel transport used in minimally invasive surgery for hemostasis by Huang H, Liu H, Zhou H, Liang Z, Song D, Zhang Y, Huang W, Zhao X, Wu B, Ye G, Huang Y

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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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Colorectal Cancer Chemoprevention by <i>S</i>-Allyl Cysteine-Caffeic Acid Hybrids: In Vitro Biological Activity and In Silico Studies by Angie Herrera-Ramirez, Andres F. Yepes-Pérez, Jorge Quintero-Saumeth, Gustavo Moreno-Quintero, Tonny W. Naranjo, Wilson Cardona-Galeano

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Synthesis, Absolute Configuration, Biological Profile and Antiproliferative Activity of New 3,5-Disubstituted Hydantoins by Mladenka Jurin, Ana Čikoš, Višnja Stepanić, Marcin Górecki, Gennaro Pescitelli, Darko Kontrec, Andreja Jakas, Tonko Dražić, Marin Roje

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Neohesperidin, a flavanone glycoside resourced from Curcuma amada rhizome, holds the key to the remediation of diabetes mellitus: An integrated experimental and computational study by Debarupa Hajra, Anirban Chouni, Ribhu Ray, Santanu Paul

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DFT Calculations, Pro-Apoptotic Effects, and Anti-Infective Investigations of Alkaloids Isolated from the Stem Bark Extract of <i>Enantia chlorantha</i> by Vincent O. Imieje, Ahmed A. Zaki, Mansour A. E. Bashar, Islam Rady, Mohamed A. M. El-Tabakh, Mohamed A. E. Abd El-Aziz, Eman. S. Abou-Amra, Shahd Yasser, Ibraheem M. M. Gobaara, Mohammed A. S. Abourehab, Reham M. Samra, Hussein A. El-Naggar, Abiodun Falodun

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Anticholinesterase activity of Areca Catechu: In Vitro and in silico green synthesis approach in search for therapeutic agents against Alzheimer's disease by Sushma Pradeep, Samudyata C. Prabhuswaminath, Pruthvish Reddy, Sudhanva M. Srinivasa, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Ekaterina Silina, Victor Stupin, Natalia Manturova, Daniel Glossman-Mitnik, Chandan Shivamallu, Shiva Prasad Kollur

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Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches by Sathya Babu, Santhosh Kumar Nagarajan, Sruthy Sathish, Vir Singh Negi, Honglae Sohn, Thirumurthy Madhavan

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A DFT Study on the Kinetics of HOO^•, CH₃OO^•, and O₂^•− Scavenging by Quercetin and Flavonoid Catecholic Metabolites by Ana Amić, Denisa Mastiľák Cagardová

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Discovery of Pyrano[2,3-<i>c</i>]pyrazole Derivatives as Novel Potential Human Coronavirus Inhibitors: Design, Synthesis, In Silico, In Vitro, and ADME Studies by Abdou K. Allayeh, Aliaa H. El-boghdady, Mohamed A. Said, Mahmoud G. A. Saleh, Mohammed T. Abdel-Aal, Mohamed G. Abouelenein

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Inclusion Scenarios and Conformational Flexibility of the SSRI Paroxetine as Perceived from Polymorphism of β-Cyclodextrin-Paroxetine Complex by Thammarat Aree

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Synthesis and Characterization of Camphorimine Au(I) Complexes with a Remarkably High Antibacterial Activity towards <i>B. contaminans</i> and <i>P. aeruginosa</i> by Joana P. Costa, Sílvia A. Sousa, Catarina Soeiro, Jorge H. Leitão, Adelino M. Galvão, Fernanda Marques, M. Fernanda N. N. Carvalho

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