Search Result "DFT"


Research Article

DFT Study On Two Plausible Mechanistic Routes to Pyrazolo[3,4-d]pyrimidine-4- Amines From Pyrazoloformimidate

Journal: Current Organic Chemistry
Volume: 24 Issue: 2 Year: 2020 Page: 216-229
Author(s): Amal Al-Azmi

Research Article

Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study

Journal: Current Molecular Medicine
Volume: 20 Issue: 0 Year: 2020 Page: 1-10
Author(s): Siyamak Shahab,Masoome Sheikhi

Letter Article

Synthesis of Piperidine Conjugated Dihydroquinazolin-4(1H)-ones and their Antiproliferative Activity, Molecular Docking Studies and DFT Calculations

Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 1 Year: 2020 Page: 85-93
Author(s): Kereyagalahally Honneshappa Narasimhamurthy,Chandra,Toreshettahally Ramesh Swaroop,Swamy Jagadish,Kanchugarakoppal Subbegowda Rangappa

Mini-Review Article

DFT Study of the Mechanisms of Transition-Metal-Catalyzed Reductive Coupling Reactions

Journal: Current Organic Chemistry
Volume: 24 Issue: 1 Year: 2020 Page: 1367-1383
Author(s): Yuling Wang,Qinghua Ren

Research Article

DFT Study and Synthesis of Novel Bioactive Bispyrazole using Mg/Al-LDH as a Solid Base Catalyst

Journal: Current Chemical Biology
Volume: 14 Issue: 4 Year: 2020 Page: 240-249
Author(s): Soufiane Akhramez,Youness Achour,Mustapha Dib,Lahoucine Bahsis,Hajiba Ouchetto,Abderrafia Hafid,Mostafa Khouili,Mohammadine El Haddad

Research Article

Cyclization Effect on pKa of the Side Chain of Aspartic Acid in Dipeptides: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 17 Issue: 5 Year: 2020 Page: 381-387
Author(s): Mohsen Sargolzaei,Majid Namayandeh Jorabchi

Research Article

In Silico Inhibition of BACE-1 by Selective Phytochemicals as Novel Potential Inhibitors: Molecular Docking and DFT Studies

Journal: Current Drug Discovery Technologies
Volume: 17 Issue: 3 Year: 2020 Page: 397-411
Author(s): Nadia Arif,Andleeb Subhani,Waqar Hussain,Nouman Rasool

Research Article

Synthesis, Antitumor Activity, Molecular Docking and DFT Study of Novel Pyrimidiopyrazole Derivatives

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 4 Year: 2020 Page: 486-499
Author(s): Asmaa M. Fahim,Mohamed S. Elshikh,Noura M. Darwish

Research Article

A New Synthesis of Poly Heterocyclic Compounds Containing [1,2,4]triazolo and [1,2,3,4]tetrazolo Moieties and their DFT Study as Expected Anti-cancer Reagents

Journal: Current Organic Synthesis
Volume: 17 Issue: 3 Year: 2020 Page: 211-223
Author(s): El-sayed M. Abdelrehim,Doaa S. El-Sayed

Research Article

Electrophilic Aromatic Synthesis of Radioiodinated Aripiprazole: Experimental and DFT Investigations

Journal: Current Organic Synthesis
Volume: 17 Issue: 4 Year: 2020 Page: 295-303
Author(s): Moustapha E. Moustapha,Mohammed H. Geesi,Zeinab R. Farag,El Hassane Anouar

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