A comprehensive DFT study on organosilicon-derived fungicide flusilazole and its germanium analogue: A computational approach to Si/Ge bioisosterism

S Seri̇n - Journal of the Indian Chemical Society, 2023 - Elsevier
Bioisosterism, a specific molecular alteration processing, is an effective approach used in
agrochemical development studies as well as in pharmaceutical sciences. Analyzing some …

SwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives

MB Afridi, H Sardar, G Serdaroğlu, SWA Shah… - … Biology and Chemistry, 2024 - Elsevier
Research suggests curcumin's safety and efficacy, prompting interest in its use for treating
and preventing various human diseases. The current study aimed to predict drag ability of …

An efficient new method of ytterbium (III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations

G Serdaroğlu, N Uludag, E Üstün - Computational Biology and Chemistry, 2023 - Elsevier
In this study, the one-pot synthetic methodology for the preparation of substituted pyrroles
with diethyl acetylene-dicarboxylate is reported for the various pyrrole derivatives via the …

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

G Serdaroğlu, N Uludağ, E Üstün - ChemistrySelect, 2024 - Wiley Online Library
A new synthetic methodology for the preparation by a different alternative method of five aryl
pyrrole derivatives is produced from the corresponding ketoximes, giving diverse five …

Advancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysis

G Serdaroğlu, N Uludağ, E Üstün - ChemistrySelect, 2024 - Wiley Online Library
The construction of pyrroles is an important heterocyclic group comprising many compounds
with interesting properties that have led to numerous applications in various fields. We …

In silico ADMET and DFT analysis of methoxy substituted curcumin derivatives

MB Afrdi, H Sardar, G Serdaroğlu, SWA Shah… - Inorganic Chemistry …, 2024 - Elsevier
The current study aimed to predict drug ability of methoxy group substituted curcumin
derivatives (MC1 to MC4) using ADMETLab 3.0 and DFT approaches. Almost all derivatives …

Terpene Derivatives: A Comprehensive Computational Insights in Drug-likeness and ADMT Properties, and DFT Study

G Serdaroğlu - Journal of the Turkish Chemical Society Section A …, 2024 - dergipark.org.tr
In this study, the terpene-like compounds were investigated to explore the possible reactivity
tendency using DFT/B3LYP/6-311G** level and evaluation of absorption, distribution, and …

Computational Insights in Drug-likeness and ADMT Properties of-dienes Resemble of Geranial

G Serdaroğlu - Ordu Üniversitesi Bilim ve Teknoloji Dergisi - dergipark.org.tr
This research aims to analyze the drug development potential of geranial, a naturally
occurring compound known for its medicinal properties, through in-depth ADMT (Absorption …