Molecular docking and three-dimensional quantitative structure-activity relationship studies on 5-HT6 receptor inhibitors and design of new compounds
Molecular docking and three-dimensional quantitative structure-activity relationship studies on 5-HT6 receptor inhibitors and design of new compounds

Eslam Pourbasheer; Reza Aalizadeh; Mohammad Reza Ganjali

Volume 5, Issue 2 , February 2023, , Pages 154-172

https://doi.org/10.22034/ecc.2023.357194.1521

Abstract
  CoMFA and CoMSIA methods were used to perform 3D quantitative structure-activity relationship (3D-QSAR) evaluation and molecular docking, of 5-HT6 receptor inhibitors. The CoMFA model ...  Read More
Honey and royal jelly natural products as possible antiviral nominations to combat SARS-CoV-2 main protease
Honey and royal jelly natural products as possible antiviral nominations to combat SARS-CoV-2 main protease

Rasool Amirkhani; Armin Zarei; Mahdi Gholampour; Hasan Tavakoli; Ali Ramazani

Volume 4, Issue 6 , June 2022, , Pages 567-579

https://doi.org/10.22034/ecc.2022.320071.1279

Abstract
  The new type of coronavirus called Severe Acute Respiratory Corona Virus-2 (SARS-CoV-2) has spread over the globe, left the world in lockdown, and taken more lives globally. Hence, ...  Read More
A computational study at blocking probability of the SARS-CoV-2 spike protein through the binding of cellular receptors
A computational study at blocking probability of the SARS-CoV-2 spike protein through the binding of cellular receptors

Saeedeh Mohammadi; Esmail Doustkhah; Ahmad Reza Salehi Chaleshtori; Mohammad Esmailpour; Farzad Zamani; Ayoub Esmailpour

Volume 3, Issue 6 , June 2021, , Pages 369-382

https://doi.org/10.22034/ecc.2021.277176.1146

Abstract
  In this paper, the SARS-CoV-2 spike encoding gene sequences were analyzed to find the structural homology of S proteins. The S protein of SARS-CoV-2 was obtained from homology modeling ...  Read More
In silico study of the active components (17α-ethinyl estradiol and segesterone acetate) of annovera as a novel vaginal contraceptive system by docking of their binding to estrogen and progesterone receptors
In silico study of the active components (17α-ethinyl estradiol and segesterone acetate) of annovera as a novel vaginal contraceptive system by docking of their binding to estrogen and progesterone receptors

Mehdi Nabati; Vida Bodaghi-Namileh

Volume 2, Issue 2 , February 2020, , Pages 234-246

https://doi.org/10.33945/SAMI/ECC.2020.2.9

Abstract
  The main purpose of the present research article is the docking analysis of active substances of annovera (segesterone acetate and ethinyl estradiol) with progesterone and estrogen ...  Read More
Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors
Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors

Mostafa Khaledi; Hoda Ziyaee Qychan Atiq; Narges Chamkouri; Ayyub Mojaddami

Volume 1, Issue 5 , September and October 2019, , Pages 419-432

https://doi.org/10.33945/SAMI/ECC.2019.5.2

Abstract
  In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. ...  Read More
Modeling and interactions analysis of the novel antagonist agent flibanserin with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor as a HSDD treatment in premenopausal women
Modeling and interactions analysis of the novel antagonist agent flibanserin with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor as a HSDD treatment in premenopausal women

Mehdi Nabati

Volume 1, Issue 3 , May and June 2019, , Pages 290-300

https://doi.org/10.33945/SAMI/ECC.2019.3.6

Abstract
  Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and ...  Read More
Synthesis and molecular docking of novel N-((2-chloroquinolin-3-yl) methylene)-4-methylbenzenamine derivatives as anti-HIV-1 reverse transcriptase inhibitors
Synthesis and molecular docking of novel N-((2-chloroquinolin-3-yl) methylene)-4-methylbenzenamine derivatives as anti-HIV-1 reverse transcriptase inhibitors

Maassoumeh Fazlinezhad; Ahmad Nakhaei; Hossein Eshghi; Mohammad Saadatmandzadeh

Volume 1, Issue 2 , March and April 2019, , Pages 125-133

https://doi.org/10.33945/SAMI/ECC.2019.2.1

Abstract
  In this research work, a proficient method has been developed for the preparation of novel N-((2-chloroquinolin-3-yl) methylene)-4-methylbenzenamine derivatives from 2-chloroquinoline-3-carbaldehyde ...  Read More