ISSN: 2587-1722
e-ISSN: 2602-3237
Founded: 2017
Publisher: Koray SAYIN

Research Article

Research Article

1. Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole

Mridula Guin , Kodipura P. Sukrutha , Kamakshi Sharma , Paratpar Sarkar , Roopa R A , Maralinganadoddi P. Sadashiva , Kuppalli R. Kiran

Page: 1-16

Research Article

2. Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management

Kanaka Raju Addipalli , Aruna Kumari Dokkada , Gana Manjusha Kondepudi

Page: 17-43

Research Article

3. Mechanistic investigation of the reaction between triphenylphosphine with Dimethylacetylenedicarboxylate in the presence of 2-indolinone as NH-acid

Mohammad Zakarianezhad , Batoul Makiabadi , Majid Moradian , Sahar Darvisholadi

Page: 44-55

Research Article

4. Proteasome Inhibition by Biflavonoids from the Genus Araucaria: Insights from 3D-QSAR Modeling, Molecular Docking and Molecular Dynamics Simulation

Fahruddin Hisanurrijal , Purwantiningsih Sugita , Luthfan Irfana

Page: 56-78

Research Article

5. Rosemary Essential Oil as a Sustainable Corrosion Inhibitor for Copper: Quantum Chemical Insights, Characterization, Adsorption Mechanisms applying Monte Carlo, and POM analysis

Wafaa Zriouel

Page: 79-100

Research Article

6. The Therapeutic Potential of Methanolic Leaf Extract of Syzygium cumini in Managing Type 2 Diabetes Mellitus based on Network Pharmacology Study

Muhammad Arba

Page: 101-109

Research Article

7. In Silico Design, Molecular Docking, Molecular dynamics simulations, and Pharmacokinetics Insights of Novel 1,3,4-Oxadiazole and 1,3,4-Thiadiazole Derivatives as Potential EGFR Inhibitors

Ahmed Haloob , Monther Faisal , Ayad Mr Raauf

Page: 110-130

Research Article

8. Theoretical Modification on The Structure of Dithiophene-Based Dyes as Sensitizers In Solar Cells

Imelda Imelda , Syukri Syukri , Admi Admi , Reshiva Reshiva , Elvira Deswita

Page: 131-145

Research Article

9. Dispersion-Corrected DFT Study of Uracil-5Water (U5W) Complexes: Energetic, Structures, Vibrational Properties, and Solvatochromic Shifts

Asma Hennouni , Mohammed El Amine Benmalti , Claude Pouchan , Panagiotis Karamanis

Page: 146-164

Research Article

10. Molecular Docking and Molecular Dynamic Simulation of New Single Guide RNA From Tail Fiber Gene (Gp019) Bacteriophage Salmonella

Erlia Narulita , Aisa Aulia Nur Aini , Hardian Susilo Addy , Riska Ayu Febrianti

Page: 165-182

Research Article

11. Excited-state proton transfer in the canonical Watson-Crick base pair guanine-cytosine

Tsvetina Cherneva , Mina Todorova , Rumyana Bakalska , Ernst Horkel , Vassil Delchev

Page: 183-192
RSS

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)