Necmi Dege

Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Necmi Dege, Halil Gökçe, Onur Erman Doĝan et al. · Colloids and Surfaces A Physicochemical and Engineering Aspects · 2022 · 387 citations

Natural Sciences, Chemistry, Physics +17

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

Muhammad Ashfaq, Khurram Shahzad Munawar, Muhammad Nawaz Tahir et al. · ACS Omega · 2021 · 132 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one

Fouad El Kalai, Emine Berrin Çınar, Chin‐Hung Lai et al. · Journal of Molecular Structure · 2020 · 127 citations · Full text

Natural Sciences, Chemistry, Materials Science +16

Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N’-[(E)-thiophen-2-ylmethylidene]benzohydrazide

Mustafa R. Albayati, Sevgi Kansız, Necmi Dege et al. · Journal of Molecular Structure · 2019 · 126 citations

Natural Sciences, Chemistry, Materials Science +10

Synthesis, characterization, X-ray, HOMO-LUMO, MEP, FT-IR, NLO, Hirshfeld surface, ADMET, boiled-egg model properties and molecular docking studies with human cyclophilin D (CypD) of a Schiff base compound: (E)-1-(5-nitro-2-(piperidin-1-yl)phenyl)-N-(3-nitrophenyl)methanimine

Songül Şahin, Necmi Dege · Polyhedron · 2021 · 125 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17