Main Subjects = Computational Chemistry
Study of the anticancer potential of cannabidiol using computational methods

Articles in Press, Accepted Manuscript, Available Online from 01 March 2024

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


Computational insights into HVA/β-CD Inclusion complexes: Thermodynamics, structural analysis, and NMR correlations

Articles in Press, Accepted Manuscript, Available Online from 09 March 2024

Bouallag Fawzia


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

Articles in Press, Accepted Manuscript, Available Online from 09 March 2024

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


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


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


Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems

Volume 6, Issue 1, March 2018, Pages 15-29

Zahra --- Shariatinia

Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems