Main Subjects = Computational Chemistry
Number of Articles: 51
Density Functional Theory Study of Anticancer/Nanocone in Biological Interaction

Articles in Press, Accepted Manuscript, Available Online from 24 July 2022

10.30492/ijcce.2022.131624.4261

Yasaman Najibzadeh Vameghabadi; Enayatollah Sheikhhosseini; Mohammad Reza Akhgar; Sayed Ali Ahmadi

Investigation of Flutamide@Ethyleneimine as Drug Carrier by Nanocone and Nanotube Theoretically

Articles in Press, Accepted Manuscript, Available Online from 04 December 2021

10.30492/ijcce.2021.542408.5014

Zhila Nazar Ali; Sayed Ali Ahmadi; Dadkhoda Ghazanfari; Enayatollah Sheikhhosseini; Razieh Razavi

Molecular Dynamics Simulation of Mixed Surfactants Adsorption on Graphene Nano-Sheets: Effects of Temperature, Electrolyte, and Alcohol

Articles in Press, Accepted Manuscript, Available Online from 30 April 2022

10.30492/ijcce.2022.538698.4927

Mahdiye Poorsargol; Masoomeh Poorgalavi; Hojat Samareh Delarami; Mahmood Sanchooli; Pouya Karimi

Lipophilicity and Biological Activity Study of Several Caspofungin Antifungal Drugs Using QSAR and Monte Carlo Methods

Articles in Press, Accepted Manuscript, Available Online from 30 April 2022

10.30492/ijcce.2022.535892.4880

Maria Nikkar; Robabeh Sayyadi Kordabadi; Omid Alizadeh; Ghasem Ghasemi

The interaction of a novel drug with β-secretase-1 and acetylcholinesterase: A Computational investigation from both dynamics and thermodynamics viewpoints

Articles in Press, Accepted Manuscript, Available Online from 01 October 2022

10.30492/ijcce.2022.554082.5347

Sara Roosta; Seyed Majid Hashemianzadeh; Sajjad Gharaghani; Mohammad Hossein Karimi-jafari

SYNTHESIS AND IN SILICO STUDIES OF NOVEL POTENT KINASE INHIBITORS: 3-INDOLOYLQUINOLINE ALKALOID

Articles in Press, Accepted Manuscript, Available Online from 31 December 2022

10.30492/ijcce.2022.559177.5475

A Kannan; M Vijayarathinam; P Akilan; V Chanrasekaran; T Gunasekaran

Hetero-Diels–Alder ligation (HDAL) of C20 nanocage and anti-tumor oxoindoline in gas phase & solvent phase, using density functional theory (DFT)

Articles in Press, Accepted Manuscript, Available Online from 14 February 2023

10.30492/ijcce.2023.559384.5492

Nihat Mert; Handan Mert; Mohammad Reza Poor Heravi; Sepideh Habibzadeh; Seyed Mohammad Shoaei; Zahra Rahmani; Abdol Ghaffar Ebadi

A DFT request for the band gap, NBO analysis and global reactivity of the doped metallofullerenes and their complexes with H2 molecules

Articles in Press, Accepted Manuscript, Available Online from 26 February 2023

10.30492/ijcce.2023.560042.5519

Mustafa M. Kadhim; Sarvin Mohammadi-Aghdam; Bayan Azizi; Sheida Ahmadi; Zahra Rahmani; Abdol Ghaffar Ebadi; Mohammad Reza Poor Heravi

A Density Functional Theory Study on Possible Sensing of Boron Nitride Nanosheet and Its Doped Derivatives over the Amantadine Drug

Volume 41, Issue 7, July 2022, Pages 2213-2221

10.30492/ijcce.2022.561979.5587

Ebrahim Saedi Khosroshahi; Ladan Edjlali; Farnaz Behmagham; Mirzaagha Babazadeh; Elnaz Ghasemi

Computational Study of the Mechanism and Reactivity of -Himachalene in Presence of Carbenes Using DFT

Volume 41, Issue 2, February 2022, Pages 410-416

10.30492/ijcce.2020.120822.4119

Redouan Hammal; Ould Aitouna Abdelhak; Ahmed Benharref; Ahmed Chekroun; Adil Jaafar; Jaouad Badry; Sanaa El Hamidi; Mohamed Abdennouri

Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19

Volume 41, Issue 1, January 2022, Pages 27-36

10.30492/ijcce.2020.127740.4132

Nadjib Chafai; Khalissa Benbouguerra; Salah Chafaa; Abdelkader Hellal

A Density Functional Theory Study of Adsorption Ethionamide on the Surface of the Pristine, Si and Ga and Al-Doped Graphene

Volume 40, Issue 6, November and December 2021, Pages 1720-1736

10.30492/ijcce.2022.532176.4794

Esmail Vessally; Mahla Musavi; Mohammad Reza Poor Heravi

Molecular Docking and Computational Exploration of Isolated Drugs from Daphne Species Against COVID-19

Volume 40, Issue 6, November and December 2021, Pages 2019-2027

10.30492/ijcce.2021.136353.4331

Ahmad Irfan; Muhammad Imran; Muhammad Waseem Mumtaz; Muhammad Asim Raza Basra

Quantum Chemical and Experimental Exploration of Biological Activity and Inhibitory Potential of New Acylated Oligosaccharides from Pistacia integerrima J. L. Stewart ex Brandis

Volume 40, Issue 5, September and October 2021, Pages 1630-1641

10.30492/ijcce.2020.40536

Ahmad Irfan; Sajjad Hussain Sumrra; Muhammad Imran; Mohammed Ali Assiri; Noreen Khalid; Abdullah Ghodran Al-Sehemi

A Computational Study on the Some Small Graphene-Like Nanostructures as the Anodes in Na−Ion Batteries

Volume 40, Issue 3, May and June 2021, Pages 691-703

10.30492/ijcce.2020.122123.3987

Fatemeh Mohammad Alipour; Mirzaagha Babazadeh; Esmail Vessally; Akram Hosseinian; Parvaneh Delir Kheirollahi Nezhad

Molecular Dynamics, Biological Study and Extractive Spectrophotometric Determination of Vanadium (V) - 2-methyl-8-quinolinol Complex

Volume 40, Issue 1, January and February 2021, Pages 207-214

10.30492/ijcce.2020.93050.3273

Shiwani Singh; Nivedita Agnihotri; Parveen Rathi; Rajesh Agnihotri; Vikas Kumar

Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics

Volume 40, Issue 1, January and February 2021, Pages 215-230

10.30492/ijcce.2019.36702

Collins Ugochukwu Ibeji; Ujam Oguejiofo; Charles Chukwuma Chime; Kovo Godfrey Akpomie; Chigozie John Onyinye Anarado; Olufemi Abiola Odewole; Maria Grishina; Valdimir Potemkin

A DFT Study on Sumanene, Corannulene, and Nanosheet as the Anodes in Li−Ion Batteries

Volume 39, Issue 6, November and December 2020, Pages 51-62

10.30492/ijcce.2020.106867.3568

Fatehmeh Gharibzadeh; Esmail Vessally; Ladan Edjlali; Musa Es haghi; Robab Mohammadi

Study of Electronic Effects on Normal vs. Abnormal Tetrazol-5-ylidenes at DFT

Volume 39, Issue 6, November and December 2020, Pages 63-74

10.30492/ijcce.2018.32000

Mohamad Zaman Kassaee; Neda Khorshidvand

Iranian Journal of Chemistry and Chemical Engineering

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