Main Subjects = Computational Chemistry
Structural and Functional Insights into Fungal Uricases: A Computational Approach

Articles in Press, Accepted Manuscript, Available Online from 25 March 2024

Srilekha Thatikonda; Machavarapu N.P.Satish Kumar; Sruthi Tallapudi; D. John Babu; T.C. Venkateswarulu; ANAND KUMAR NELAPATI


QSAR Modeling and Molecular Docking Studies of 3,5-Disubstituted Indole Derivatives as Pim1 Inhibitors for Combating Hematological Cancer

Volume 12, Issue 3, September 2024, Pages 631-645

Yassine EL Allouche; Hicham Zaitan; Mohammed Bouachrine; Fouad Khalil

QSAR Modeling and Molecular Docking Studies of 3,5-Disubstituted Indole Derivatives as Pim1 Inhibitors for Combating Hematological Cancer


Phytochemical Profiling, GC-MS Analysis, In-vitro, and In-silico Aldose Reductase Activity of Coccinia Indica (L.) Fruit Extract: A Step Towards the Management of Hyperglycemia

Volume 12, Issue 3, September 2024, Pages 647-661

Gopinath G; Sivakumar V; Ram Kumar A; Thirumurthy M; Mohamed Sadiq A; Sankar Selvaraj

Phytochemical Profiling, GC-MS Analysis, In-vitro, and In-silico Aldose Reductase Activity of Coccinia Indica (L.) Fruit Extract: A Step Towards the Management of Hyperglycemia


In Silico Approach for Developing New Anti-Tuberculosis Drug Candidates: 3D-QSAR, Molecular Docking and ADME Studies of Pretomanid Derivatives

Volume 12, Issue 3, September 2024, Pages 729-743

Abderahmane Belafriekh; Aicha Laoud; Larbi Elmchichi; Mohammed Bouachrine

In Silico Approach for Developing New Anti-Tuberculosis Drug Candidates: 3D-QSAR, Molecular Docking and ADME Studies of Pretomanid Derivatives


Band Gap Engineering of TiO2 Anatase through Cobalt and Nitrogen Co-doping: A Periodic Hybrid-DFT Study

Volume 12, Issue 3, September 2024, Pages 763-770

Reza Behjatmanesh-Ardakani; Ahlam Moradzadeh

Band Gap Engineering of TiO2 Anatase through Cobalt and Nitrogen Co-doping: A Periodic Hybrid-DFT Study


Study of the Anticancer Potential of Cannabidiol Using Computational Methods

Volume 12, Issue 3, September 2024, Pages 783-800

SOUMIA AISSAOUI; Halima Hajji; Hanane ZAKI; Marwa Alaqarbeh; Samir Chtita; Tahar Lakhlifi; Mohammed Aziz Ajana; Mohammed BOUACHRINE

Study of the Anticancer Potential of Cannabidiol Using Computational Methods


Computational Insights into HVA/β-CD Inclusion Complexes: Thermodynamics, Structural Analysis, and NMR Correlations

Volume 12, Issue 3, September 2024, Pages 801-819

Bouallag Fawzia; A. Bendjeddou; H. Nouioua; T. Abbaz; A.K. Gouasmia; D. Villemin

Computational Insights into HVA/β-CD Inclusion Complexes: Thermodynamics, Structural Analysis, and NMR Correlations


Estimation of the Binding Affinities of Glycogen Phosphorylase Inhibitors by Molecular Docking to Support the Treatment of Type 2 Diabetes

Volume 12, Issue 3, September 2024, Pages 821-835

Thien Y Vu; Thi Thuy Huong Le; Thuy Linh Pham; Nguyen Huy Hoang Vo; Thi Ngoc My Pham; Minh Quan Pham; Huong Thi Thu Phung

Estimation of the Binding Affinities of Glycogen Phosphorylase Inhibitors by Molecular Docking to Support the Treatment of Type 2 Diabetes


Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment

Volume 12, Issue 2, June 2024, Pages 333-348

Nureni Ipinloju; Toheeb Adewale Balogun; Oluwatoba Emmanuel Oyeneyin; Abdulwasiu Ibrahim; TIMOTHY OLUWASEUN ESAN; Abiodun Vestor Emmanuel; Kabir Abidemi Bello; Gbenga David Omiyeniyi; Moses Akintunde Adeyemo

Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment


Theoretical and Experimental Study of the Orientation to the Most Effective Coagulant for Removing Reactive Black-5 Dye from Industrial Effluents

Volume 12, Issue 1, March 2024, Pages 229-248

Mohamed El Idrissi; slimane Elharfaoui; Zakia zmirli; Ali mouhssine; adil Dani; Brahim salle; Abdessamad Tounsi; Khalid digua; hassan chaair

Theoretical and Experimental Study of the Orientation to the Most Effective Coagulant for Removing Reactive Black-5 Dye from Industrial Effluents


A DFT Study of Hydrogen Adsorption on Metallic Platinum: Associative or Dissociative Adsorption

Volume 11, Issue 3, September 2023, Pages 527-536

Laleh Farzaneh; Ali Nakhaei Pour

A DFT Study of Hydrogen Adsorption on Metallic Platinum: Associative or Dissociative Adsorption


Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Volume 7, Issue 3, September 2019, Pages 511-521

Amir Hosein Zamanzadeh; Nazanin Mohebi; Mohammad Zaman Kassaee; Peter Cummings; Kun Dong

Novel N-heterocyclic Stannylenes (NHSns) Using DFT


Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Volume 7, Issue 2, June 2019, Pages 235-243

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study


Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

Volume 7, Issue 2, June 2019, Pages 435-447

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study


Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

Volume 6, Issue 4, December 2018, Pages 825-838

Ebrahim Azarhazin; Mohammad Izadyar; Mohammed Reza Housaindokht

Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA


Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers

Volume 6, Issue 3, September 2018, Pages 463-478

Abbass Dadras; Mohammad Reza Nateghi; Frough Kalantari-Fotooh

Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers


Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

Volume 6, Issue 3, September 2018, Pages 505-519

Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi

Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine


Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study

Volume 6, Issue 3, September 2018, Pages 583-598

Forough Kalantari Fotooh; Mohammad Reza Nateghi; Mohsen Mohammadi

Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study


Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory

Volume 6, Issue 3, September 2018, Pages 639-655

roya Ahmadi; Mohammad Reza Jalali Sarvestani

Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory


Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine

Volume 6, Issue 2, June 2018, Pages 263-285

Fatima Yahia Cherif; Okkacha Bensaid; Asmaa Mostefai; Ali Rahmouni

Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine