Search Result "DFT"


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

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

One Pot Synthesis, Characterization, DFT Studies and AIM Analyses of Ethyl-1-aryl-1H-tetrazole-5-carboxylate

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 185-193
Author(s): Mannathusamy Gopalakrishnan,Sambandam Chandrakumari,Dhanavel Sivakumar,Haridoss Manikandan

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

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

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

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

Exploring Energy Profiles of Protein-Protein Interactions (PPIs) Using DFT Method

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 6 Year: 2019 Page: 670-677
Author(s): Sanket Bapat,Renu Vyas,Muthukumarasamy Karthikeyan

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