Search Result "DFT calculations."


Research Article

Combined Virtual Screening, DFT Calculations and Molecular Dynamics Simulations to Discovery of Potent MMP-9 Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 892-903
Author(s): Hamed Bahrami,Hafezeh Salehabadi,Zahra Nazari,Massoud Amanlou

Research Article

Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole

Journal: Current Organic Chemistry
Volume: 23 Issue: 1 Year: 2019 Page: 1681-1687
Author(s): Hummera Rafique,Aamer Saeed,Fouzia Perveen,Naghmana Kausar,Zaman Ashraf,Sadia Akram,Muhammad Naveed Zafar,Muhammad Tayyab,Ulrich Flörke

Research Article

Unraveling the Mechanism of Tricyclic Bis-spiroketal Formation from Diyne Diol by DFT Study

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 5 Year: 2019 Page: 392-395
Author(s): Kamlesh Sharma

Research Article

Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study

Journal: Current Molecular Medicine
Volume: 19 Issue: 2 Year: 2019 Page: 89-102
Author(s): Masoome Sheikhi,Siyamak Shahab,Radwan A. Alnajjar,Mahin Ahmadianarog,Sadegh Kaviani

Research Article

Investigation of the Adsorption Rubraca Anticancer Drug on the CNT(4,4-8) Nanotube as a Factor of Drug Delivery: A Theoretical Study Based on DFT Method

Journal: Current Molecular Medicine
Volume: 19 Issue: 7 Year: 2019 Page: 473-486
Author(s): Masoome Sheikhi,Siyamak Shahab,Mehrnoosh Khaleghian,Mahin Ahmadianarog,Fatemeh Azarakhshi,Rakesh Kumar

Research Article

Design, Synthesis, and Quantum Chemical Calculations of 2,6-Diphenylspiro[cyclohexane-1,3’-pyrido[1,2-a]pyrimidine]-2’,4,4’-trione through DFT approach

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 1 Year: 2019 Page: 983-995
Author(s): Roop Kumar,Poornima Devi,Anil Kumar Verma,Abha Bishnoi

Research Article

Synthesis, Characterization, Quantum-Chemical Calculations and Cytotoxic Activity of 1,8-Naphthalimide Derivatives with Non-Protein Amino Acids

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 19 Issue: 1 Year: 2019 Page: 1276-1284
Author(s): Marin N. Marinov,Emilia D. Naydenova,Georgi T. Momekov,Rumyana Y. Prodanova,Nadezhda V. Markova,Yulian T. Voynikov,Neyko M. Stoyanov

Research Article

Synthesis, Conformational Analysis and Crystal Structure of New Thioxo, Oxo, Seleno Diastereomeric Cyclophosphamides Containing 1,3,2-dioxaphosphorinane

Journal: Current Organic Chemistry
Volume: 23 Issue: 2 Year: 2019 Page: 205-213
Author(s): Dorra Kanzari-Mnallah,Med L. Efrit,Jiří Pavlíček,Frédéric Vellieux,Habib Boughzala,Azaiez B. Akacha

Research Article

DFT-Based QSAR Modelling of Inhibitory Activity of Coumarins and Sulfocoumarins on Carbonic Anhydrase (CA) Isoforms (CA I and CA II)

Journal: Current Computer-Aided Drug Design
Volume: 15 Issue: 3 Year: 2019 Page: 243-251
Author(s): Erol Eroglu

Research Article

Drug Design of Inhibitors of Alzheimer’s Disease (AD): POM and DFT Analyses of Cholinesterase Inhibitory Activity of β-amino di-Carbonyl Derivatives

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 19 Issue: 8 Year: 2019 Page: 688-705
Author(s): Seham Alterary,Taibi Ben Hadda,Abdur Rauf,Hsaine Zgou,Fatma Sezer Senol,Ilkay Erdogan Orhan,Yahia Nasser Mabkhot,Ismail I. Althagafi,Thoraya A. Farghaly

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