Journal of Applied Organometallic Chemistry

Original Article

Synthesis of Zinc Oxide and Lead Nitrate Nanoparticles and their Applications: Comparative Studies of Bacterial and Fungal (E. coli, A. Niger)

A. Mohamed Sikkander; Fatma Bassyouni; Khadeeja Yasmeen; Sangeeta R Mishra; V.Vidya Lakshmi

Volume 3, Issue 4 , November 2023, Pages 255-267

https://doi.org/10.48309/jaoc.2023.415886.1115

Abstract

The consumption of microorganisms proposed to connect metal nanoparticles is in the glow of advertising of modern nanotechnology. Performs as a biodegradable and joyful loom, designed ... Read More

Original Article

Synthesis Method Effect on Acellular Bioactivity of Bioglasses: Structural Analysis and Solid-State NMR

Salwa El Baakili; Abdelhabib Semlali; Khalil El Mabrouk; Meriame Bricha

Volume 3, Issue 4 , November 2023, Pages 268-283

https://doi.org/10.48309/jaoc.2023.416016.1117

Abstract

This study used sol-gel and hydrothermal methods to prepare binary bioactive glasses (BG) of SiO2-CaO with 63% and 37% molar fractions, respectively. Different techniques characterized ... Read More

Original Article

Removal of Heavy Metals from Industrial Effluents using Burnt Potato Peels as Adsorbent

Rabid Ullah; Toheed Ullah; Nadeem Khan

Volume 3, Issue 4 , November 2023, Pages 284-293

https://doi.org/10.48309/jaoc.2023.416497.1118

Abstract

The presence of heavy metals in water makes water unfit for use and causes various hazardous health problems. This research investigates the physical and chemical properties of the ... Read More

Original Article

Assessing High-Performance Energy Storage of the Synthesized ZIF-8 and ZIF-67

Saba Ibrar; Naveed Zafar Ali; Ernest O. Ojegu; Ogo B. Odia; Imosobomeh L. Ikhioya; Ishaq Ahmad

Volume 3, Issue 4 , November 2023, Pages 294-307

https://doi.org/10.48309/jaoc.2023.421600.1128

Abstract

Zeolitic imidazolate frameworks (ZIF-8 and ZIF-67) were synthesized for energy storage by utilizing cobalt (II) nitrate hexahydrate, zinc nitrate hexahydrate, and 2-methyl imidazole. ... Read More

Original Article

Improved Morphological, Structural, and Optical Features of ErxCuNiO3 {x= 0, 0.5, 0.7, 0.9}

Fawad Ali; Imtiaz Ahmad; Azmat Hussain; Sadeeq Ahmad; Muhammad Zaka Ansar; Yahaya Adezuka; Imosobomeh L. Ikhioya

Volume 3, Issue 4 , November 2023, Pages 308-320

https://doi.org/10.48309/jaoc.2023.421597.1127

Abstract

To synthesize ErCuNiO3, a 0.1 M solution of copper nitrate trihydrate (Cu(NO3)2·3H2O), nickel (II) nitrate hexahydrate Ni(NO3)2·6H2O, and sodium hydroxide (NaOH) were ... Read More

Original Article

Molecular Docking, Molecular Dynamics Simulation, and MM/GBSA Studies of (N-(4-Carbamoylphenyl)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide for Its Potential Use Against SARS-CoV-2

Emmanuel Israel Edache; Adumu Uzairu; Paul Andrew Mamza; Gideon Adamu Shallangwa; Muhammad Tukur Ibrahim

Volume 3, Issue 4 , November 2023, Pages 321-345

https://doi.org/10.48309/jaoc.2023.423447.1135

Abstract

Coronavirus disease 2019 (COVID-19) is a pandemic disease caused by the SARS-coronavirus-2, which has a high rate of infection. Regardless of the advancements made in the creation of ... Read More Coronavirus disease 2019 (COVID-19) is a pandemic disease caused by the SARS-coronavirus-2, which has a high rate of infection. Regardless of the advancements made in the creation of vaccines, it is urgently necessary to identify antiviral substances that can more effectively combat the SARS-coronavirus-2. The SARS-coronavirus-2 main protease is essential for viral transcription and replication. Using molecular docking, molecular dynamics simulation, and free binding energy calculations based on molecular mechanics/generalized Born surface area (MM/GBSA) approaches, an in silico technique was used in this study to help clarify the inhibitory potential of (N-(4-carbamoylphenyl)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (aka, compound 36) against the main protease of SARS-coronavirus-2. Four software programs: AutoDockFR, AutoDock Vina v1.2.3, CABS-Flex2.0, and fastDRH servers were used to investigate the proteins binding sites, docked the ligands into the crystal structure of SARS-coronavrus-2 Mpro, check the stability of the complexes using molecular dynamics simulations, and MM/GBSA calculations, respectively. The standard drugs have all shown positive interactions with the main protease of the virus, but compound 36 has the highest negative binding affinity of them all. Computer-aided drug design was used to create a few compound 36 derivatives, and pharmacokinetic studies and molecular docking studies were conducted to assess their drug-like characteristics. These compounds (D3 and D6) have better binding affinities than the template and the conventional drugs. The top-scoring conformational complexes were subjected to molecular dynamics (MD) simulations in the following section of the study to further examine the complexes stability and the interactions between the ligand and receptor. The MM/GBSA further demonstrated that net free binding energies were primarily raised by Van der Waals interactions. The present investigation serves as a foundation for investigating the improved binding capacities and structural characteristics of SARS-CoV-2 Mpro variants to develop fresh anti-viral drugs.

Journal of Applied Organometallic Chemistry

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Volume & Issue: Volume 3, Issue 4, November 2023, Pages 255-345

Synthesis of Zinc Oxide and Lead Nitrate Nanoparticles and their Applications: Comparative Studies of Bacterial and Fungal (E. coli, A. Niger)

Abstract

Synthesis Method Effect on Acellular Bioactivity of Bioglasses: Structural Analysis and Solid-State NMR

Abstract

Removal of Heavy Metals from Industrial Effluents using Burnt Potato Peels as Adsorbent

Abstract

Assessing High-Performance Energy Storage of the Synthesized ZIF-8 and ZIF-67

Abstract

Improved Morphological, Structural, and Optical Features of ErxCuNiO3 {x= 0, 0.5, 0.7, 0.9}

Abstract

Molecular Docking, Molecular Dynamics Simulation, and MM/GBSA Studies of (N-(4-Carbamoylphenyl)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide for Its Potential Use Against SARS-CoV-2

Abstract