A SHORT COMMUNICATION ON INHIBITORY AGENTS AGAINST SARS-COV2: VIRTUAL SCREENING AND DRUG REPURPOSING STUDIES

<div>Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide. The disease transmits very quickly, therefore; due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’. An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe. That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug. Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins. Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis. We also discovered other therapeutic applications of these CEs through Molinspiration. Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5.6 kcal/mol binding energy with active residues of this receptor. This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.</div>

Virtual Screening of Inhibitory Agents Against SARS-CoV2

<div>Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide. The disease transmits very quickly, therefore; due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’. An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe. That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug. Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins. Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis. We also discovered other therapeutic applications of these CEs through Molinspiration. Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5.6 kcal/mol binding energy with active residues of this receptor. This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.</div>

Virtual Screening of Inhibitory Agents Against SARS-CoV2

<div>Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide. The disease transmits very quickly, therefore; due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’. An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe. That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug. Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins. Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis. We also discovered other therapeutic applications of these CEs through Molinspiration. Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5.6 kcal/mol binding energy with active residues of this receptor. This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.</div>

Virtual Screening of Inhibitory Agents Against SARS-CoV2

<div>Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide. The disease transmits very quickly, therefore; due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’. An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe. That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug. Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins. Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis. We also discovered other therapeutic applications of these CEs through Molinspiration. Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5.6 kcal/mol binding energy with active residues of this receptor. This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.</div>

Polypyridyl Co Complex-based Water Reduction Catalysts: Why Replace a Pyridine Group with Isoquinoline rather than Quinoline?

The substituent‘s electronic effect has been fully leveraged in improving the activity of molecular water reduction catalysts (WRCs). However, the steric effect of the substituents received less attention. In this...

A pyridyl-decorated Zr-organic framework for enhanced gas separation and CO2 transformation

A Zr-based MOF with UiO-66 topology, which defined as Py-UiO-66, has been synthesized by modifying the ligand of p-phthalic acid with a pyridine group. Py-UiO-66 possesses excellent chemical stability in...

Synthesis and Biological Activity of Triclopyr Derivatives Containing the Pyridine Group

Background: Triclopyr(Dow-503), whose commercial name was green grass, was an internal absorption and selective novel herbicide, developed by Dow agricultural sciences using the basic structure of 2,4-D. Triclopyr was suitable for preventing broadleaf weeds for removing shrubs, maintaining fireproof lines, raising pine trees and forest areas. Moreover, it could be used in paddy fields to prevent some broad-leaved weeds at the dose of 150-500g/hm. Methods: Two novel Triclopyr derivatives were synthesized based on the structure of commerical herbicide Triclopyr. Their structures were confirmed by 1H NMR melting point and elemental analysis. The preliminary bioassay were also evaluated. Results: The preliminary bioassay results showed that the title compounds had some herbicidal activities at the dosage of 150 g/hm2.The compound 1 and 2 show the 100% inhibition against three kinds of test weeds. Further test revealed that compound 2 showed the 100% inhibition against the Amaranthus. The safety test for crop revealed that the compound 2 was safe for paddy at the dosage of 150 g/hm2. Conclusion: The two compounds can be used as the leading compounds with certain optimized value.

Crystal structure of the mixed methanol and ethanol solvate of bis{3,4,5-trimethoxy-N′-[1-(pyridin-2-yl)ethylidene]benzohydrazidato}zinc(II)

The unit cell of the title compound, [Zn(C17H18N3O4)2]·CH4O·C2H6O, contains two complex molecules related by an inversion centre, plus one methanol and one ethanol solvent molecule per complex molecule. In each complex, two deprotonated pyridine aroylhydrazone ligands {3,4,5-trimethoxy-N′-[1-(pyridin-2-yl)ethylidene]benzohydrazide} coordinate to the ZnII ion through the N atoms of the pyridine group and the ketamine, and, additionally, through the O atom of the enolate group. In the crystal, dimers are formed by π–π interactions between the planar ligand moieties, which are further connected by C...O and C...C interactions. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (44.8%), H...C/C...H (22.2%), H...O/O...H (18.7%) and C...C (3.9%) interactions.