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

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

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

Statistics

Time to First Decision

20 days

Time to Final Decision

158 days

Time to Publication

63 days

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Announcements

Call for Special Issue

Special Issue Call: "In Silico Study of Active Pharmaceutical Ingredients" Dear Researchers, As the Turkish Computational and Theoretical Chemistry journal, we are pleased to call for papers for...

22.05.2026

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Articles

Research Article Computational Studies of g-C3N4@TMS composites in Solar Energy Conversion and Photo-catalyst Application

Muhammad Hatim Garuba , Abdullateef Salaudeen , Ali Agaka Aremu , Ogacheko Abubakar Monday , Richard Adeleke ^*
September 29, 2026 Page 1-13

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Research Article Potential Naproxen derivatives as Selective COX-2 inhibitors: Design, ADME, Docking, and Molecular Dynamics Simulations.

Noor Riyadh ^* , Ayad Kareem , Mohammed Dheyaa Hamdi
September 29, 2026 Page 14-28

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Research Article In Silico Design of EGFR and VEGFR Dual Inhibitor Using Molecular Docking, ADME, and Molecular Dynamics Simulations Studies

Rusul Mohammed Hasan Ali , Mohammed Kamil Hadi , Halah A. Sahib ^*
September 29, 2026 Page 29-41

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Research Article Computational Assessment of Pyrazole Derivatives as potential MEK inhibitors of Melanoma therapy

Ameer Alamiri ^* , Basma M Abd Razik , Noor Aldabagh
September 29, 2026 Page 42-59

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Research Article In silico study of Inhibition Triose Phosphate Isomerase 1 using flavonoids as apossible drugs

Obaida Adnan Jwameer ^* , Ekhlas Hassan , Faiz Al-abady
September 29, 2026 Page 60-70

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Research Article Potential multitarget inhibitor discovery for breast cancer (TNBC/IBC) from HDAC6 inhibitors: In silico approaches from experimental data

Onur Ertik ^*
September 29, 2026 Page 71-90

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Research Article MOLECULAR DOCKING SIMULATION, DRUG-LIKENESS, AND ADMET PROPERTIES PREDICTION, AND DFT STUDIES OF SOME 1,2,3-TRIAZOLE-FUSED SPIROCHROMENE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS

Felicia Yakubu ^* , Muhammad Tukur Ibrahim
September 29, 2026 Page 91-99

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Research Article Design and Evaluation of Broad-Spectrum Antivirals Targeting SARS-CoV-2 and Monkeypox by Molecular Docking, MM-GBSA and ADMET Studies

Muthanna Farhan , Mazen Mohammed ^* , Ayad Al-hamashi
September 29, 2026 Page 100-113

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Research Article Computational Screening of Ecbolium viride Bioactives as Potential Hepatoprotective Agents Targeting AMPK and PPAR-α

Prabhakar Vengadasamy ^* , Selva Bharathi Saravanan , Sriram Kalaselvan , Arulkumar Rathinavelu , Vijayalakshmi Arumugam , Ramaswamy Ravikumar , Sureshkumar Paramasivam
September 29, 2026 Page 114-119

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Research Article In Silico Investigation of Chemical Derivatives Against B-DNA (1BNA): Molecular Docking, Chemical Hardness and Reactivity Analysis

Kağan Girgin , Kübra Nur Menekşe , Gamze Tüzün , Burak Tüzün ^*
September 29, 2026 Page 120-136

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Research Article Computational Exploration of Amino Acids and Endogenous Bioactive Molecules as Potential Caspase-3 Modulators: DFT, Molecular Docking, Diamagnetic Susceptibility and ADME Studies

Kağan Girgin , Kübra Nur Menekşe , Gamze Tüzün , Burak Tüzün ^*
September 29, 2026 Page 137-157

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Research Article The Interaction of Chicoric Acid with Cancer-Related Molecular Targets: An Evaluation of In Silico Analyses, CYP and Taste Activities Predictions

İlayda Boyraz , Bilge Bıçak ^* , Serda Kecel Gunduz
September 29, 2026 Page 158-169

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Research Article Computational Studies of g-C3N4@TMS composites in Solar Energy Conversion and Photo-catalyst Application

Muhammad Hatim Garuba , Abdullateef Salaudeen , Ali Agaka Aremu , Ogacheko Abubakar Monday , Richard Adeleke ^*
September 29, 2026 Page 1-13

View PDF
Research Article Potential Naproxen derivatives as Selective COX-2 inhibitors: Design, ADME, Docking, and Molecular Dynamics Simulations.

Noor Riyadh ^* , Ayad Kareem , Mohammed Dheyaa Hamdi
September 29, 2026 Page 14-28

View PDF
Research Article In Silico Design of EGFR and VEGFR Dual Inhibitor Using Molecular Docking, ADME, and Molecular Dynamics Simulations Studies

Rusul Mohammed Hasan Ali , Mohammed Kamil Hadi , Halah A. Sahib ^*
September 29, 2026 Page 29-41

View PDF
Research Article Computational Assessment of Pyrazole Derivatives as potential MEK inhibitors of Melanoma therapy

Ameer Alamiri ^* , Basma M Abd Razik , Noor Aldabagh
September 29, 2026 Page 42-59

View PDF
Research Article In silico study of Inhibition Triose Phosphate Isomerase 1 using flavonoids as apossible drugs

Obaida Adnan Jwameer ^* , Ekhlas Hassan , Faiz Al-abady
September 29, 2026 Page 60-70

View PDF
Research Article Potential multitarget inhibitor discovery for breast cancer (TNBC/IBC) from HDAC6 inhibitors: In silico approaches from experimental data

Onur Ertik ^*
September 29, 2026 Page 71-90

View PDF
Research Article MOLECULAR DOCKING SIMULATION, DRUG-LIKENESS, AND ADMET PROPERTIES PREDICTION, AND DFT STUDIES OF SOME 1,2,3-TRIAZOLE-FUSED SPIROCHROMENE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS

Felicia Yakubu ^* , Muhammad Tukur Ibrahim
September 29, 2026 Page 91-99

View PDF
Research Article Design and Evaluation of Broad-Spectrum Antivirals Targeting SARS-CoV-2 and Monkeypox by Molecular Docking, MM-GBSA and ADMET Studies

Muthanna Farhan , Mazen Mohammed ^* , Ayad Al-hamashi
September 29, 2026 Page 100-113

View PDF
Research Article Computational Screening of Ecbolium viride Bioactives as Potential Hepatoprotective Agents Targeting AMPK and PPAR-α

Prabhakar Vengadasamy ^* , Selva Bharathi Saravanan , Sriram Kalaselvan , Arulkumar Rathinavelu , Vijayalakshmi Arumugam , Ramaswamy Ravikumar , Sureshkumar Paramasivam
September 29, 2026 Page 114-119

View PDF
Research Article In Silico Investigation of Chemical Derivatives Against B-DNA (1BNA): Molecular Docking, Chemical Hardness and Reactivity Analysis

Kağan Girgin , Kübra Nur Menekşe , Gamze Tüzün , Burak Tüzün ^*
September 29, 2026 Page 120-136

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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 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 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 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 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 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 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 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 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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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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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 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 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 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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