Search Result "DFT"


Research Article

Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation

Journal: Current Enzyme Inhibition
Volume: 14 Issue: 2 Year: 2018 Page: 104-113
Author(s): Mesli Fouzia,Missoum Noureddine,Ghomri Amina,Ghalem Said

Research Article

Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent

Journal: Recent Patents on Anti-Cancer Drug Discovery
Volume: 13 Issue: 2 Year: 2018 Page: 255-264
Author(s): Shirin Mollazadeh,Fatemeh Moosavi,Farzin Hadizadeh,Mahmoud Seifi,Javad Behravan,Maryam Iman

Research Article

Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5)

Journal: Medicinal Chemistry
Volume: 14 Issue: 5 Year: 2018 Page: 451-459
Author(s): Muhammad Saleem,Muhammad Rafiq,Yeon Ki Jeong,Dae Won Cho,Chong-Hyeak Kim,Sung-Yum Seo,Chang-Shik Choi,Seong-Karp Hong,Ki-Hwan Lee

Research Article

Organic Synthesis of Iodinated Atorvastatin via Nucleophilic Substitution Reaction: Experimental and DFT Studies

Journal: Current Organic Chemistry
Volume: 22 Issue: 2 Year: 2018 Page: 2017-2022
Author(s): Moustapha Eid Moustapha,Mohammed Geesi,Zeinab R. Farag,El Hassane Anouar

Research Article

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

Journal: Current Organic Synthesis
Volume: 15 Issue: 2 Year: 2018 Page: 286-296
Author(s): Mohamed K. Awad,Mahmoud F. Abdel-Aal,Faten M. Atlam,Hend A. Hekal

Research Article

A New Highly Selective Chromogenic and Fluorogenic Chemosensor for Copper (II)

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 8 Year: 2018 Page: 659-664
Author(s): Matias I. Quindt,Leandro G. Gutierrez,Maria N. Kneeteman,Pedro M.E. Mancini,Margarita Parra,Salvador Gil,Ana M. Costero

Research Article

An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 2 Year: 2018 Page: 99-110
Author(s): Taner Erdogan,Fatma Oguz Erdogan

Research Article

Computational Investigations on Stability and Equilibrium Composition of (Z)-indol-3-ylidenemethanol: An Enol-tautomer of 1H-indole-3-carbaldehyde via DFT Approach

Journal: Current Physical Chemistry
Volume: 8 Issue: 3 Year: 2018 Page: 194-210
Author(s): Ibrahim Asiata Omotayo,Oyebamiji Abel Kolawole,Semire Banjo

Research Article

The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 9 Year: 2018 Page: 797-800
Author(s): Maurizio D`Auria

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