ABSTRACT
Although the vaccine against the COVID-19 pandemic has been achieved, therapeutics still have to design to treat the infected patients. Several studies by the scientific communities are involved all over the world to develop a novel therapeutic agent against the COVID-19 virus. This study screened four β-diketone-based Cu(II) complexes against COVID-19 main protease to study their potential as an antiviral drug molecule. A molecular docking study revealed the excellent inhibitory activity of Cu(II) complexes with good binding energy values. Molecular dynamics simulation studies were carried out for 50ns to explore the selectivity profiles, conformational stability, and fluctuations of protein-ligand complexes during the simulation. Using DFT calculation, the highest occupied and lowest unoccupied molecular orbitals, electronic properties, and molecular electrostatic potential were investigated and compared with the docking results. © 2022 by the authors.
ABSTRACT
The current pandemic Covid-19 brought about by a newly emerged and highly infectious virus named as Sars-CoV-2 as a worldwide danger, has infected more than 600 million people and number of deaths are continuously rising day by day. Till date there are no medications accessible for treatment. All over the world scientists and researchers are involved in the study of this emerged virus and its lifecycle. Structures of proteins in the life cycle of virus has been revealed in RCSB PDB (Research Collaboratory for Structural Bioinformatics Protein Data Bank) by researchers. Citrus fruits are used to treat many distresses of humans. Literature survey shows that it has various activities. Our research work is meant to identify the phytoconstituents which are having phenolic composition and good antiviral and antioxidant properties from citrus fruits against Covid-19 proteins (spike binding domain with ACE2 receptor and spike binding domain with Main protease) and to know its in-silico molecular basis. In this study, about 25 compounds from citrus fruits which is having a good antiviral and antioxidant properties and also phenolic composition were employed for molecular docking analysis, molecular dynamic simulation studies and ADME studies. Based on present study 2 compounds from Citrus fruits acted well against the Covid-19 proteins. The MD simulations were employed to identify Hesperidin and Procyanidin B2 as hit compounds. Further ADME analysis were studied for top 2 compounds, these compounds can be further taken for in-vitro studies to know the effective activity against Covid-19. © 2023, Walailak University. All rights reserved.
ABSTRACT
Thiazoles are notable five-membered heterocyclic rings and their moieties can be found in several biologically active compounds of natural origin, as well as synthetic molecules that possess a wide range of pharmacological activities. Inflammation is the common cause that is associated with different disorders and diseases such as psoriasis, arthritis, infections, asthma, cancer, etc. In this article, the synthesis pattern of these novel molecules are discussed and their anti-inflammatory activities against cyclooxygenase-1 (COX-1), cyclooxygenase-2 (COX-2) and lipoxygenase (LOX) were reviewed and documented. The potent 26 thiazole analogs were validated with molecular docking against main protease (6LU7) and spike binding domain ACE2 receptor (6M0J) to defeat from the COVID-19 infections. Among this, THI9a showed excellent binding energy and affinity against deadly SAR CoV-2. The reviewed and theoretical study information strongly suggested that thiazole derivatives can be used for the development of futuristic target drugs against death-causing diseases like SAR-CoV-2. © 2022 Chemical Publishing Co.. All rights reserved.
ABSTRACT
In December 2019, a new type of SARS corona virus emerged from China and caused a globally pandemic corona virus disease (COVID-19). This highly infectious virus has been named as SARS-CoV-2 by the International Committee of the Taxonomy of Viruses. It has severely affected a large population and economy worldwide. Globally various scientific communities have been involved in studying this newly emerged virus and is lifecycle. Multiple diverse studies are in progress to design novel therapeutic agents, in which understanding of interactions between the target and drug ligand is a significant key for this challenge. Structures of proteins involved in the life cycle of the virus have been revealed in RCSB PDB by researchers. In this study, we employed molecular docking study of 4-Acetamido-3-nitrobenzoic acid (ANBA) with corona virus proteins (spike protein, spike binding domain with ACE2 receptor and Main protease, RNA-dependent RNA polymerase). Single crystal X-ray analysis and density functional theory calculations were carried out for ANBA to explore the structural and chemical-reactive parameters. Intermolecular interactions which are involved in the ligand-protein binding process are validated by Hirshfeld surface analysis. To study the behaviour of ANBA in a living organism and to calculate the physicochemical parameters, ADMET analysis was done using SwissADME and Osiris data warrior tools. Further, Toxicity of ANBA was predicted using pkCSM online software. Based on the molecular docking analysis, we introduce here a potent drug molecule that binds to the COVID-19 proteins.Communicated by Ramaswamy H. Sarma.