Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study.

Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS coronavirus-2 main protease (SARS CoV-2 Mpro) enzyme, arbitrate viral replication and transcription, is target here. The study show that, from the electronic features and binding affinity of all the NPs with the enzyme, the compounds with higher hydrophobicity and lower flexibility can be more favorable inhibitor. More than fifty NPs were screened for the target and one terpenoid (T3) from marine sponge Cacospongia mycofijiensis shows excellent SARS CoV-2 Mpro inhibitory activity in comparison with known peptide based inhibitors. The molecular dynamics simulation studies of the terpenoids with the protein indicates that the complex is stable and hydrogen bonds are involved during the complexation. Considering binding affinity, bioavailability, pharmacokinetics and toxicity of the compounds, it is proposed that the NP T3 can act as a potential drug candidate against COVID-19 virus.

Identification of 4-acrylamido-N-(pyridazin-3-yl)benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study.

Omicron is one of the variants of COVID-19 and continuing member of a pandemic. There are several types of vaccines that were developed around the globe to fight against the virus. However, the world is suffering to find suitable drug candidates for the virus. The main protease (Mpro) enzyme of the virus is the best target for finding drug molecules because of its involvement in viral infection and protein synthesis. ZINC-15 is a database of 750 million commercially available compounds. We find 125 compounds having two aromatic rings and amide groups for non-covalent interactions with active site amino acids and functional groups with the capability to bind -SH group of C145 of Mpro through covalent bonding by a nucleophilic addition reaction. The lead compound (Z144) was identified using molecular docking. The non-covalent interactions (NCI) calculations show the interactions between amino acids present in the active site of the protein and the lead molecules are attractive in nature. The density functional-based tight-binding (DFTB) study of the lead compound with amino acids in the active site indicates that Q190 and Q193 play a very critical role in stabilization. The Michael addition of the acrylamide group of the lead molecule at ß-position is facile because the low energy lowest unoccupied molecular orbital (LUMO) is concentrated on the group. From molecular dynamics during 100 ns, it has come to light that strong non-covalent interactions are key for the stability of the lead inside the protein and such binding can fold the protein. The free energy for this interaction is -42.72 kcal mol-1 which was obtained from MM-GB/SA calculations.

Global impacts of pre- and post-COVID-19 pandemic: Focus on socio-economic consequences.

On March 11, 2020, the novel Corona virus disease (COVID-19), was described as a pandemic by World Health Organization (WHO). Globally, the COVID-19 has not only affected the public health socially but also has rigorously affected economically. Substantial declines in income, increase in unemployment, and distractions in the transportation, amenities, and industrial sectors are amongst the major concerns of the pandemic disease extenuation. Furthermore, the governments of most of the countries underestimated the menaces of COVID-19 spread and were typically responsive for the calamities in their respective countries. As outbreak of this pandemic is not likely to wane in the nearby future, preventive actions are prerequisite to prevent infection spread, save people lives and also to save the economic affluence. In this review, based on the present knowledge and available literature, we have demonstrated the various aspects of pre-and post-COVID-19 effects over the social and economic phases worldwide. Moreover, the evidence based data have been summarized regarding threats, social influences, scientific upgrades, moral dynamics, stress and adapting in the pre- and post- COVID-19 situations.

Molecular designing, crystal structure determination and in silico screening of copper(II) complexes bearing 8-hydroxyquinoline derivatives as anti-COVID-19.

The pandemic by COVID-19 is hampering everything on the earth including physical and mental health, daily life and global economy. At the moment, there are no defined drugs, while few vaccines are available in the market to combat SARS-CoV-2. Several organic molecules were designed and tested against the virus but they did not show promising activity. In this work we designed two copper complexes from the ligands analogues with chloroquine and hydroxychloroquine. Both the ligands and complexes were well characterized by using various spectroscopic, thermal and X-ray diffraction techniques. Both the complexes as well as ligands were screened through in silico method with the chloroquine and hydroxychloroquine which essentially proved pivotal for successful understanding towards the target protein and their mechanism of action. The results indicated that the balanced hydrophobic and polar groups in the complexes favor their binding in the active site of the viral ADP-ribose-1 monophosphatase enzyme over the parent organic molecules.

Clinical Triaging in Cough Clinic Alleviates COVID-19 Overload in Emergency Department in India.

The importance of this study is the efficacy of "symptoms only" approach at a screening clinic for coronavirus disease 2019 (COVID-19) diagnosis in low- and middle-income countries (LMIC) setting. The objective of this study was to assess how efficiently primary care physicians at the screening clinic were able to predict whether a patient had COVID-19 or not, based on their symptom-based assessment alone. The current study is a cross-sectional retrospective observational study. This study was conducted at a single-center, tertiary care setting with a dedicated COVID-19 facility in a metropolitan city in eastern India. Participants are all suspected COVID-19 patients who presented themselves to this center during the outbreak from 1 August 2020 to 30 August 2020. Patients were referred to the Cough Clinic from the various outpatient departments of the hospital or from smaller satellite centers located in different parts of the city and other dependent geographical areas. The main outcome(s) and measure(s) is to study whether outcome of confirmatory test results can be predicted accurately by history taking alone. From 01 August 2020 to 30 Aug 2020, 511 patients with at least one symptom suggestive of COVID-19 reported to screening clinic. Out of these, 65.4% were males and 34.6% were females. Median age was 45 years with range being 01 to 92 years. Fever was seen in 70.4% while cough was present in 22% of cases. Overall positivity for SARS-CoV-2 during this period in this group was 54.21%. At 50% pre-test probability, the sensitivity of trained doctors working at the clinic, in predicting positive cases based on symptoms alone, was approximately 74.7%, and specificity for the same was 58.12%. The positive predictive value of the doctors' assessment was 67.87%, and the negative predictive value was 66.02%. Rapid triaging for confirmatory diagnosis of COVID-19 is feasible at screening clinic based on history taking alone by training of primary care physicians. This is particularly relevant in LMIC with scarce healthcare resources to overcome COVID-19 pandemic.