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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

129 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 In vivo Antidiabetic Effect of White Frangipani (Plumeria acuminata L.) and Red Frangipani (Plumeria rubra L.) Flower Extracts and Computational Analysis on SGLT-2 Receptor

Nikeherpianti Lolok ^* , Putu Sintya Permani , Dita Rachmawati , Yopi Bil Keysin , Dwi Syah Fitra Ramadhan
May 17, 2026 Page 1-19

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Research Article The Role of Quantum and Molecular Mechanics in Drug Design: Advanced Hybrid Techniques for Enhanced Therapeutic Precision.

Mohammed Hasan ^* , Aya Mohammed
May 17, 2026 Page 20-39

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Research Article Spectroscopic analysis, chemical reactivity, and nonlinear optical properties of (Z)-3-N-(methyl)-2-N’-(4-methoxyphenylimino) Thiazolidin-4-one: DFT/TD-DFT approach

Mansour Azayez , Youcef Megrouss ^* , Yahıaouı Salem , Rachida Rahmani , Sid Ahmed Kaas , Zohra Douaa Benyahlou , Boukabcha Nourdine , Bouhadda Youcef , Abdelkader Chouaih
May 17, 2026 Page 40-53

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Research Article Molecular Docking, Dynamics Simulation and ADMET Prediction of Harmicine Derivatives as Plasmodial Falcipain-2 Inhibitors

Muh. Arfandy Gunawan , Herlina Rasyid , Asmawati Asmawati , Cokro Aminoto , Rizky Alfiana , Reski Ekawaty , Helpia Helpia , Muhammad Aswad ^*
May 17, 2026 Page 54-65

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Research Article Computational Insights into the Structure and Mechanism of Encapsulating Mangostin Derivatives in Crystalline Cucurbituril Architectures to Improve Solubility

Nurisyah Nurisyah , Asyhari Asyikin , Dwi Syah Fitra Ramadhan ^* , Ratnasari Dewi , Sri Angriani , Cahirunnimah Cahirunnimah , Sunarto Sunarto , Taufik Muhamamd Fakih
May 17, 2026 Page 66-80

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Research Article STANDARD ENTHALPIES OF FORMATION OF ORTHO- AND META-SUBSTITUTED PHENYL NITROSO OXIDES FROM HOMODESMOTIC AND G4 MEASUREMENTS

Sergey Khursan , Aidar Yarullin ^*
May 17, 2026 Page 81-93

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Research Article Identification of 2-(piperazine _1_yl) _H_benzo[d] imidazole derivatives as a potent EGFR inhibitor by Virtual Screening and Molecular Dynamic Simulation

Samer Jasim ^* , Amani Amer Tawfeeq , Wathiq Al-hachami , Monther Faisal
May 17, 2026 Page 94-103

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Research Article COMPUTATIONAL INVESTIGATION OF THE EFFECT OF LICHEN METABOLITES ON THE INHIBITION OF EPIDERMAL GROWTH FACTOR RESEPTOR L858R MUTATION

Özlem Alamoody ^* , Ahmed Ali Mohamed Al-amoody , Çiğdem Sezer Zhmurov , Vildan Atalay
May 17, 2026 Page 104-115

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Research Article In Silico Molecular Docking and Dynamics Analysis of Beluntas (Pluchea indica) Metabolites Against Streptococcus mutans Sortase A as a Potential Anti-Caries Agent

Asmawati Asmawati ^* , Ratnasari Dewi , Dwi Syah Fitra Ramadhan , Muhammad Arfandy Gunawan , Muhammad Asman Setiawan Jumain
May 17, 2026 Page 116-124

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Research Article Structural and Binding Analysis of IMB-XMA0038 Targeting MtASADH in Mycobacterium tuberculosis: A Molecular Docking and Dynamics Approach

Dwi Rachmawaty Daswi ^* , Artati Artati , Ratnasari Dewi , Nurisyah Nurisyah , Asyhari Asyikin
May 17, 2026 Page 125-131

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Research Article Harnessing the Antiviral Potential of Hypothetical Azo Curcumins: A Computational Docking Exploration Targeting the Main Protease of SARS-CoV-2

Karuppiah Loganathan , Paul Daniel Jebaraj , Michael Purushothaman ^*
May 17, 2026 Page 132-143

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Research Article Computational Studies of Pyridyl Imidazole Copper Complexes as Redox Mediator Electrolytes for Dye Sensitized Solar-Cell (DSSC) Application

Abdullateef Salaudeen ^* , Umar Idris
May 17, 2026 Page 144-155

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Research Article In vivo Antidiabetic Effect of White Frangipani (Plumeria acuminata L.) and Red Frangipani (Plumeria rubra L.) Flower Extracts and Computational Analysis on SGLT-2 Receptor

Nikeherpianti Lolok ^* , Putu Sintya Permani , Dita Rachmawati , Yopi Bil Keysin , Dwi Syah Fitra Ramadhan
May 17, 2026 Page 1-19

View PDF
Research Article The Role of Quantum and Molecular Mechanics in Drug Design: Advanced Hybrid Techniques for Enhanced Therapeutic Precision.

Mohammed Hasan ^* , Aya Mohammed
May 17, 2026 Page 20-39

View PDF
Research Article Spectroscopic analysis, chemical reactivity, and nonlinear optical properties of (Z)-3-N-(methyl)-2-N’-(4-methoxyphenylimino) Thiazolidin-4-one: DFT/TD-DFT approach

Mansour Azayez , Youcef Megrouss ^* , Yahıaouı Salem , Rachida Rahmani , Sid Ahmed Kaas , Zohra Douaa Benyahlou , Boukabcha Nourdine , Bouhadda Youcef , Abdelkader Chouaih
May 17, 2026 Page 40-53

View PDF
Research Article Molecular Docking, Dynamics Simulation and ADMET Prediction of Harmicine Derivatives as Plasmodial Falcipain-2 Inhibitors

Muh. Arfandy Gunawan , Herlina Rasyid , Asmawati Asmawati , Cokro Aminoto , Rizky Alfiana , Reski Ekawaty , Helpia Helpia , Muhammad Aswad ^*
May 17, 2026 Page 54-65

View PDF
Research Article Computational Insights into the Structure and Mechanism of Encapsulating Mangostin Derivatives in Crystalline Cucurbituril Architectures to Improve Solubility

Nurisyah Nurisyah , Asyhari Asyikin , Dwi Syah Fitra Ramadhan ^* , Ratnasari Dewi , Sri Angriani , Cahirunnimah Cahirunnimah , Sunarto Sunarto , Taufik Muhamamd Fakih
May 17, 2026 Page 66-80

View PDF
Research Article STANDARD ENTHALPIES OF FORMATION OF ORTHO- AND META-SUBSTITUTED PHENYL NITROSO OXIDES FROM HOMODESMOTIC AND G4 MEASUREMENTS

Sergey Khursan , Aidar Yarullin ^*
May 17, 2026 Page 81-93

View PDF
Research Article Identification of 2-(piperazine _1_yl) _H_benzo[d] imidazole derivatives as a potent EGFR inhibitor by Virtual Screening and Molecular Dynamic Simulation

Samer Jasim ^* , Amani Amer Tawfeeq , Wathiq Al-hachami , Monther Faisal
May 17, 2026 Page 94-103

View PDF
Research Article COMPUTATIONAL INVESTIGATION OF THE EFFECT OF LICHEN METABOLITES ON THE INHIBITION OF EPIDERMAL GROWTH FACTOR RESEPTOR L858R MUTATION

Özlem Alamoody ^* , Ahmed Ali Mohamed Al-amoody , Çiğdem Sezer Zhmurov , Vildan Atalay
May 17, 2026 Page 104-115

View PDF
Research Article In Silico Molecular Docking and Dynamics Analysis of Beluntas (Pluchea indica) Metabolites Against Streptococcus mutans Sortase A as a Potential Anti-Caries Agent

Asmawati Asmawati ^* , Ratnasari Dewi , Dwi Syah Fitra Ramadhan , Muhammad Arfandy Gunawan , Muhammad Asman Setiawan Jumain
May 17, 2026 Page 116-124

View PDF
Research Article Structural and Binding Analysis of IMB-XMA0038 Targeting MtASADH in Mycobacterium tuberculosis: A Molecular Docking and Dynamics Approach

Dwi Rachmawaty Daswi ^* , Artati Artati , Ratnasari Dewi , Nurisyah Nurisyah , Asyhari Asyikin
May 17, 2026 Page 125-131

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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 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 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 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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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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