Turkish Computational and Theoretical Chemistry Home

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Turkish Computational and Theoretical Chemistry will publish three issues a year as of 2024 (in January, May, September, and December).

Please send your CV to krysayin@gmail.com to become a referee and editor in our journal

Special Issue Call: "In Silico Study of Active Pharmaceutical Ingredients". Please click to see Special Issue Invitation

Statistics

Time to First Decision

18 days

Time to Final Decision

102 days

Time to Publication

62 days

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Articles

Research Article 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
January 16, 2026 Page 1-16

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Research Article 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 ^*
January 16, 2026 Page 17-43

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Research Article 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
January 16, 2026 Page 44-55

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Research Article 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
January 16, 2026 Page 56-78

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

Wafaa Zriouel ^*
January 16, 2026 Page 79-100

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

Muhammad Arba ^*
January 16, 2026 Page 101-109

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Research Article 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
January 16, 2026 Page 110-130

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Research Article Theoretical Modification on The Structure of Dithiophene-Based Dyes as Sensitizers In Solar Cells

Imelda Imelda ^* , Syukri Syukri , Admi Admi , Reshiva Reshiva , Elvira Deswita
January 16, 2026 Page 131-145

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Research Article 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
January 16, 2026 Page 146-164

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Research Article 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
January 16, 2026 Page 165-182

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Research Article Excited-state proton transfer in the canonical Watson-Crick base pair guanine-cytosine

Tsvetina Cherneva , Mina Todorova , Rumyana Bakalska , Ernst Horkel , Vassil Delchev ^*
January 16, 2026 Page 183-192

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Research Article 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
January 16, 2026 Page 1-16

View PDF
Research Article 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 ^*
January 16, 2026 Page 17-43

View PDF
Research Article 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
January 16, 2026 Page 44-55

View PDF
Research Article 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
January 16, 2026 Page 56-78

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

Wafaa Zriouel ^*
January 16, 2026 Page 79-100

View PDF
Research Article The Therapeutic Potential of Methanolic Leaf Extract of Syzygium cumini in Managing Type 2 Diabetes Mellitus based on Network Pharmacology Study

Muhammad Arba ^*
January 16, 2026 Page 101-109

View PDF
Research Article 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
January 16, 2026 Page 110-130

View PDF
Research Article Theoretical Modification on The Structure of Dithiophene-Based Dyes as Sensitizers In Solar Cells

Imelda Imelda ^* , Syukri Syukri , Admi Admi , Reshiva Reshiva , Elvira Deswita
January 16, 2026 Page 131-145

View PDF
Research Article 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
January 16, 2026 Page 146-164

View PDF
Research Article 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
January 16, 2026 Page 165-182

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Research Article An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives

Sarkar M. A. Kawsar ^* , Mohammed Anowar Hossain
December 15, 2020 Page 59-66

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Research Article The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Ajoy Kumer ^* , Md. Nuruzzaman Sarker , Sunanda Paul
December 15, 2019 Page 59-68

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Research Article Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Burak Tüzün ^*
December 15, 2020 Page 76-87

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Research Article Computational determination the reactivity of salbutamol and propranolol drugs

Rebaz Omer ^* , Pelin Koparır , Lana Ahmed , Metin Koparır
December 15, 2020 Page 67-75

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Research Article A class of two-dimensional WSeTe monolayers under pressures with novel electronic and optical properties

Idrees Oreibi ^* , Jassim M. Al-ıssawe
May 15, 2023 Page 12-19

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Research Article DNA Codon Recognition by a Cubane Wire: In Silico Approach

Mahmoud Mırzaeı ^* , Nasser Hadipour , Oguz Gulseren
June 15, 2021 Page 13-19

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Research Article Identification of Selisistat Derivatives as SIRT1-3 Inhibitors by in Silico Virtual Screening

Yahya Hasan ^* , Ayad Al-hamashi
May 21, 2024 Page 1-11

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Research Article Investigation of salicylidene acylhydrazides derivatives: Molecular Docking, ADMET, and Molecular Dynamic Simulations were used in conjunction towards the design of new Yersinia pseudotuberculosis inhibitors

Emmanuel Edache ^* , Adamu Uzairu , Paul Andrew Mamza , Gideon Adamu Shallangwa
June 15, 2022 Page 9-30

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Research Article In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds

Mazen Mohammed ^* , Abdulmohaimen Amjed Adnan
September 19, 2024 Page 108-121

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Research Article In silico ADMET, toxicological analysis, molecular docking studies and Molecular dynamics simulation of Afzelin with potential antibacterial effects against Staphylococcus aureus

Elhafnaoui Lanez , Touhami Lanez ^* , Nadjiba Zegheb
September 3, 2023 Page 10-16

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Research Article Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against Cyclooxygenase-2 Enzyme

Kun Harismah , Mahmoud Mırzaeı ^* , Kimia Ghafarı
December 15, 2021 Page 14-23

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Research Article Molecular docking study for evaluating the binding mode and interaction of 2, 4-disubstituted quiloline and its derivatives as potent anti-tubercular agents against Lipoate protein B (LipB)

Shola Elıjah ^* , Sani Uba , Adamu Uzaıru
June 15, 2019 Page 17-24

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Letter to Editor Geometry and electronic properties of Vitamin C.

Jamelah S. Al-otaıbı , Yahya Al Hazmı , Kamal M. Masmalı , Tarek El Gogary
June 15, 2018 Page 39-44

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Research Article A Computational study predicting the chemical reactivity behavior of 1-substituted 9-ethyl-βCCM derivatives: DFT- Based Quantum Chemical Descriptors

Goncagül Serdaroğlu , Mustafa Elik
June 15, 2018 Page 1-11

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Research Article Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT

Burak Tüzün
June 15, 2018 Page 12-22

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Research Article Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

Zinet Zaim , Tuba Alagöz Sayın , Koray Sayın ^* , Duran Karakaş
December 15, 2018 Page 7-15

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Research Article New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Mohammed Bouachrıne , Tayeb Abram ^* , Rachid Kacimi , Lahcen Bejjit , Mohammed Nassiri Bennani
December 15, 2018 Page 36-48

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Research Article Theoretical investigation on electrophilicity indexes and proton affinities of some boron-nitrogen open-chain species

Duran Karakaş
June 15, 2017 Page 1-10

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Research Article The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Ajoy Kumer ^* , Md. Nuruzzaman Sarker , Sunanda Paul
December 15, 2019 Page 59-68

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Research Article A theoretical investigation of TNT in different phases by using DFT

Faik Gökalp ^*
June 15, 2019 Page 1-4

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Research Article A Theoretical Study On The Chemical Activities Of The Mainly Oregano Essential Oils

Faik Gökalp ^* , Temir Ali Demir
December 15, 2019 Page 86-91

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Research Article Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT

Burak Tüzün
June 15, 2018 Page 12-22

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Research Article Identification of Indole Derivatives as Selective Cyclooxygenase-2 Inhibitors by Virtual Screening and Molecular Dynamic Simulation

Mohammed Abdulaali Sahib ^* , Monther Faisal Mahdi
May 4, 2025 Page 19-32

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Research Article Computational determination the reactivity of salbutamol and propranolol drugs

Rebaz Omer ^* , Pelin Koparır , Lana Ahmed , Metin Koparır
December 15, 2020 Page 67-75

View PDF
Research Article Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Burak Tüzün ^*
December 15, 2020 Page 76-87

View PDF
Research Article A Computational study predicting the chemical reactivity behavior of 1-substituted 9-ethyl-βCCM derivatives: DFT- Based Quantum Chemical Descriptors

Goncagül Serdaroğlu , Mustafa Elik
June 15, 2018 Page 1-11

View PDF
Research Article The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Ajoy Kumer ^* , Md. Nuruzzaman Sarker , Sunanda Paul
December 15, 2019 Page 59-68

View PDF
Research Article Computational analysis using ADMET profiling, DFT calculations and molecular docking of two anti-cancer drugs

Anaridha S. , Mohamed Imran P K , Khaja Mohideen A , Salım Meeran I , Shabeer T. K. ^*
January 15, 2023 Page 37-50

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Spectroscopic and Quantum Chemical Studies on Some β-Lactam Inhibitors

Sultan Erkan Kariper
December 15, 2017 Page 13-26

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Research Article A Computational Approach of Anti-diabetic Potential Evaluation of Flower and Seed of Nyctanthes arbor tristis Linn

Ram Lal Swagat Shrestha , Nirmal Parajuli , Prabhat Neupane , Sujan Dhital , Binita Maharjan , Timila Shrestha , Samjhana Bharati , Bishnu Prasad Marasini , Jhashanath Adhikari Subin ^*
January 5, 2025 Page 1-18

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Journal Information

e-ISSN

2602-3237

ISSN

2587-1722

Founded

2017

Publisher

Koray SAYIN

Coordinator of Scientific Publishing

Prof. Dr. Koray Sayin
koraysayin58@outlook.com

Primary Editor

Prof. Dr. Koray Sayin
krysayin@gmail.com

Publication Model

Periodical Publication (January - May - September - December)

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Turkish Computational and Theoretical Chemistry

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