Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Keywords = Molecular docking
Number of Articles: 12
Computational Study on Inhibitory Potential of Natural Compounds against SARS-CoV-2 Main Protease
Volume 8, Issue 2 , February 2024, , Pages 85-95
Abstract
Small molecules from natural origin, particularly compounds extracted from honeybee pollen, possess good biological potential. Bear this in mind; this study utilized a molecular docking ... Read More
Investigation of Some Phenolic Compounds as iNOS Inhibitors: An in silico Approach
Volume 7, Issue 12 , December 2023, , Pages 904-915
Abstract
Nitric oxide synthase (NOS) preferentially produces its inducible isoform (iNOS) in several cells, including macrophages, which are in charge of the immunological response. It is widely ... Read More
A New and Safe Spirocyclic Alkoxy Phosphazene: Synthesis, Characterization, DFT, Molecular Docking and Photophysical Properties
Volume 7, Issue 12 , December 2023, , Pages 944-963
Abstract
An eight-membered spiro-alkoxy compound Tris[N-(2-(λ1-oxidanyl(ethyl)-2-(λ2-azanyl) ethan-1-amine] N3P3(OC2H5NC2H5N)3 was synthesized by replacing the chlorine atoms of ... Read More
Molecular Docking and Dynamics Analysis of COVID-19 Main Protease Interactions with Alkaloids from Hyoscyamus Niger and Datura Stramonium
Volume 7, Issue 11 , November 2023, , Pages 883-903
Abstract
SARS-CoV-2 is the largest pandemic in the modern world and the etiological agent of COVID-19. Up to now, many efforts have been made to achieve the right drugs and vaccines against ... Read More
Synthesis, Characterization, and Effectiveness of Pyranopyrimidine Derivatives as Multi-function Additive for Lubricating Oils
Volume 7, Issue 8 , August 2023, , Pages 581-593
Abstract
In the lubricating oil industry, multifunction additives have garnered considerable interest because of their ability to significantly enhance and add different functions. This study ... Read More
In silico Analysis of Sars-CoV-2 Main Protease Interactions with Selected Hyoscyamus Niger and Datura Stramonium Compounds for Finding New Antiviral Agents
Volume 7, Issue 8 , August 2023, , Pages 613-636
Abstract
So far, many efforts have been made to obtain suitable drugs and vaccines against the new coronavirus. Virtual screening methods are very efficient due to their low cost and high performance, ... Read More
Interaction of Graphene with Amoxicillin Antibiotic by in Silico Study
Volume 6, Issue 11 , November 2022, , Pages 861-871
Abstract
This paper examined interaction of Graphene with Amoxicillin antibiotic through density functional theory (DFT) and by using molecular docking method. For this, the structures of Amoxicillin ... Read More
Synthesis and Structural Analysis of a Novel Stable Quinoline Dicarbamic Acid: X-Ray Single Crystal Structure of (2-((4-((2-(Carboxy(methyl)amino)ethoxy)carbonyl) quinoline-2-yl)oxy) ethyl) (methyl)-carbamic Acid and Molecular Docking Assessments to Test Its Inhibitory Potential against SARS-CoV-2 Main Protease
Volume 6, Issue 6 , June 2022, , Pages 463-474
Abstract
The crystal structure of quinoline derivative with empirical formula (C18H21N3O7) was determined using single crystal X-ray diffraction, which belongs to the monoclinic system with ... Read More
Synthesis, Biological Evaluations and Molecular Docking of Novel Pyrazolyl, Dihydro-1H-inden-1-one Derivatives
Volume 6, Issue 4 , April 2022, , Pages 339-346
Abstract
A series of novel pyrazol-4-yl- dihydro-1H-inden-1-one derivatives were synthesized by using greener catalyst pH 12.5 (Bleaching earth clay BEC) as an efficient catalytic and PEG-400 ... Read More
Molecular Structure Determination and Stability Parameters Study of 99mTc-MDP (Technetium 99m Methylene Diphosphonate) Cold Kit and Analysis of Its Binding to Osteocalcin Receptor as a Bone Scan Agent
Volume 4, Issue 3 , May and June 2020, , Pages 297-310
Abstract
This work evaluates the stability of tecnethium-99m methylene diphosphonate (99mTc-MDP) radiopharmaceutical and identifying its precise molecular structures and analyzing their binding ... Read More
In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment
Volume 4, Issue 1 , January and February 2020, , Pages 19-33
Abstract
The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization ... Read More
Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-β (TGF-β) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques
Volume 3, Issue 3 , May and June 2019, , Pages 377-391