Chemical Methodologies

Original Article

A Molecular Docking Study: Benzoxazolone Derivatives against SARS-CoV-2 Omicron Subvariant EG.5.1

Emine Erdag

Volume 7, Issue 11 , November 2023, Pages 825-836

https://doi.org/10.48309/chemm.2023.423231.1736

Abstract

In the ongoing COVID-19 pandemic, it is important to develop treatment strategies and new drug candidates that target the interactions between the receptor-binding domains (RBDs) of ... Read More

Original Article

Radiochemical Separation Relevant to the no-carrier-added Production of 90Nb: A Potential Radiopharmaceutical for PET Imaging

Houshyar Seyedi; Amir Nikjou; Alireza Goosheh; Parvin Sarabadani; Mahdi Sadeghi

Volume 7, Issue 11 , November 2023, Pages 837-852

https://doi.org/10.48309/chemm.2023.416689.1721

Abstract

Niobium-90 (90Nb), a radioisotope of paramount importance in the field of nuclear medicine, has been effectively synthesized and separated from target materials through natZr(p,n)90Nb ... Read More

Original Article

Evaluation of Several Austenitic Types of Stainless Steel's Chemical Corrosion Resistance

Hala. M. Hassan

Volume 7, Issue 11 , November 2023, Pages 853-870

https://doi.org/10.48309/chemm.2023.421394.1730

Abstract

This study aims to evaluate the efficacy of compounds as corrosion inhibitors for stainless steel in hydrochloric acid solution using gravimetric technique and electrochemical measurements. ... Read More

Original Article

Studying the Structural and Optical Properties of Thin Compound Oxide Films Based on TiO2: NiO: In2O3 Nanostructure

Fuad .T Ibrahim; M. Abd Shahoodh; S. Guermazi

Volume 7, Issue 11 , November 2023, Pages 871-882

https://doi.org/10.48309/chemm.2023.409731.1693

Abstract

Spray pyrolysis has been used to fabricate different mixed TiO2/NiO/In2O3 nanostructures. TiO2/NiO/In2O3 has been structurally and optically explored using X-ray diffraction, field ... Read More

Original Article

Molecular Docking and Dynamics Analysis of COVID-19 Main Protease Interactions with Alkaloids from Hyoscyamus Niger and Datura Stramonium

Neda Tadayon; Ali Ramazani

Volume 7, Issue 11 , November 2023, Pages 883-903

https://doi.org/10.48309/chemm.2023.422059.1732

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 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 the new Coronavirus. Virtual screening methods are highly effective because they are cost-effective and efficient, making them widely utilized in the development of new herbal medicines. This research utilized molecular docking and dynamics studies to identify potential compounds derived from the plants Hyoscyamus niger and Datura stramonium. Alkaloids, a significant group of fundamental compounds found in herbal medicines, have garnered substantial attention due to their diverse pharmacological and medicinal properties. A comprehensive examination of 73 alkaloid molecules was undertaken due to their potential therapeutic properties, encompassing anti-inflammatory, antioxidant, anti-asthma, anti-viral, anti-microbial, and anti-cancer effects. This was based on the notion that these compounds could potentially be effective in treating the new coronavirus. Thus, out of seventy-three compounds five (Hyoscyamine, Moupinamide, Littorina, 7-Hydroxyhyoscyamine, 3-tigloyloxy-6-isobutyryloxy-7-hydroxytropane) with the lowest binding energies (-7, -6.8, -6.4, -6.2, and -6.1Kcal/mol, respectively) were selected for docking study. In addition, atomistic molecular dynamics simulations were conducted to investigate the dynamic behaviour of Mpro: ligand complexes. The alkaloid moupinamide showed promising activity in inhibiting the main protease (Mpro). The ability of the alkaloid moupinamide to obstruct the primary protease (Mpro) of the novel coronavirus has to be confirmed by additional investigation. Studies conducted in vivo, in vitro, and in clinical trials are necessary to support this assertion.Datura stramonium and Hyoscyamus niger, are medicinal plants that belong to the Solanaceae family. Alkaloids are part of the chemical defense in plants that contain low molecular weight nitrogen. Coronavirus disease (COVID-19) is an infectious disease caused by the SARS-CoV-2 virus. Molecular docking is used to predict how a protein will fit with small molecules. Molecular dynamics simulations show how each atom in a protein or other molecular system moves over time.

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Volume & Issue: Volume 7, Issue 11, November 2023, Pages 825-903

A Molecular Docking Study: Benzoxazolone Derivatives against SARS-CoV-2 Omicron Subvariant EG.5.1

Abstract

Radiochemical Separation Relevant to the no-carrier-added Production of 90Nb: A Potential Radiopharmaceutical for PET Imaging

Abstract

Evaluation of Several Austenitic Types of Stainless Steel's Chemical Corrosion Resistance

Abstract

Studying the Structural and Optical Properties of Thin Compound Oxide Films Based on TiO2: NiO: In2O3 Nanostructure

Abstract

Molecular Docking and Dynamics Analysis of COVID-19 Main Protease Interactions with Alkaloids from Hyoscyamus Niger and Datura Stramonium

Abstract