Sökresultat - "density functional theory"

Unequal Behaviour between Hydrolysable Functions of Nirmatrelvir under Stress Conditions: Structural and Theoretical Approaches in Support of Preformulation Studies av Philippe-Henri Secretan, Maxime Annereau, Willy Kini-Matondo, Bastien Prost, Jade Prudhomme, Lina Bournane, Muriel Paul, Najet Yagoubi, Hassane Sadou-Yayé, Bernard Do

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Electrochemical and Mechanistic Study of Superoxide Elimination by Mesalazine through Proton-Coupled Electron Transfer av Tatsushi Nakayama, Ryo Honda

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Interactions of Antibacterial Naphthoquinones with Mesoporous Silica Surfaces: A Physicochemical and Theoretical Approach av César Iván Corpus-Mendoza, Denisse de Loera, Lluvia Itzel López-López, Brenda Acosta, Sarai Vega-Rodríguez, Gabriela Navarro-Tovar

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Synthesis, Characterization and Antioxidant Properties of a New Lipophilic Derivative of Edaravone av Cristina Minnelli, Emiliano Laudadio, Roberta Galeazzi, Dario Rusciano, Tatiana Armeni, Pierluigi Stipa, Mattia Cantarini, Giovanna Mobbili

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Computer-aided Analysis of Selective Phytochemicals as Potent Inhibitors of Parkin: Major Biological Target of Parkinson's disease av Nadia Arif, Andleeb Subhani, Waqar Hussain, Nouman Rasool

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Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] av Mohyedin, Muhammad Zamir, Radzwan, Afiq, Mohamad Taib, Mohammad Fariz, Zakaria, Rosnah, Jaafar, Nor Kartini, Mustaffa, Masnawi, Ahmad Aini, Nazli

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AIM and ELF bonding analyses of M-O and M-N (Metal= Ba, Y, Zr) in metal-complexes using DFT approach / Nor Ain Fathihah Abdullah, Sharizal Hasan and Lee Sin Ang av Abdullah, Nor Ain Fathihah, Hasan, Sharizal, Lee, Sin Ang

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Chemical shift tensors as probes of chalcogen bonds: solid-state NMR study of telluradiazole-XCN− (X = O, S, Se) salt cocrystals av Carina Almario, Tamali Nag, David L. Bryce

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Triazene salts: Design, synthesis, ctDNA interaction, lipophilicity determination, DFT calculation, and antiproliferative activity against human cancer cell lines av Joanna Cytarska, Artur Anisiewicz, Angelika Baranowska-Łączkowska, Adam Sikora, Joanna Wietrzyk, Konrad Misiura, Krzysztof Z. Łączkowski

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Calculation of the molecular properties of five cephalosporins: cephradine, cephalexin, cefadroxil, cefprozil and ceftobiprole av Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

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Nuclear magnetic resonance based structure of the protoberberine alkaloid coralyne and its self-association by spectroscopy techniques av Kumar Padmapriya, Ritu Barthwal

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Synthesis, DFT calculations, and anti-proliferative evaluation of pyrimidine and selenadiazolopyrimidine derivatives as dual Topoisomerase II and HSP90 inhibitors av Samar El-Kalyoubi, Samiha A. El-Sebaey, A. M. Rashad, Hanan A. AL-Ghulikah, Mostafa M. Ghorab, Sherin M. Elfeky

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Antioxidant Activities of Alkyl Substituted Pyrazine Derivatives of Chalcones-In Vitro and In Silico Study av Višnja Stepanić, Mario Matijašić, Tea Horvat, Donatella Verbanac, Marta Kučerová-Chlupáčová, Luciano Saso, Neven Žarković

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Synthesis and antimicrobial evaluation with DFT study for new thiazole derivatives av Sumayah Saadi Abbas, Ammar A.Razzak Mahmood Kubba

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Calculation of the molecular properties of five cephalosporins: cephradine, cephalexin, cefadroxil, cefprozil and ceftobiprole av Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

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Stability Enhancement and Skin Permeation Application of Nicotine by Forming Inclusion Complex with β-Cyclodextrin and Methyl-β-Cyclodextrin av Sorrawee Chulurks, Kulpavee Jitapunkul, Sasimas Katanyutanon, Pisanu Toochinda, Luckhana Lawtrakul

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Potential of hydroxybenzoic acids from Graptopetalum paraguayense for inhibiting of herpes simplex virus DNA polymerase - metabolome profiling, molecular docking and quantum-chemi... av Nadezhda Todorova, Miroslav Rangelov, Ivayla Dincheva, Ilian Badjakov, Venelin Enchev, Nadezhda Markova

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Effect of Magnesium Ion on the Radical-Scavenging Rate of Pterostilbene in an Aprotic Medium: Mechanistic Insight into the Antioxidative Reaction of Pterostilbene av Ikuo Nakanishi, Yoshimi Shoji, Kei Ohkubo, Megumi Ueno, Kei Shimoda, Ken-ichiro Matsumoto, Kiyoshi Fukuhara, Hiroki Hamada

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To Prevent Oxidative Stress, What about Protoporphyrin IX, Biliverdin, and Bilirubin? av Ana Martínez, Isabel López-Rull, Juan A. Fargallo

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Electrochemical and Mechanistic Study of Reactivities of α-, β-, γ-, and δ-Tocopherol toward Electrogenerated Superoxide in <i>N</i>,<i>N</i>-Dimethylformamide through Proton-Coupl... av Tatsushi Nakayama, Ryo Honda, Kazuo Kuwata, Shigeyuki Usui, Bunji Uno

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