DNA Microarrays in Herbal Drug Research

Natural products are gaining increased applications in drug discovery and development. Being chemically diverse they are able to modulate several targets simultaneously in a complex system. Analysis of gene expression becomes necessary for better understanding of molecular mechanisms. Conventional strategies for expression profiling are optimized for single gene analysis. DNA microarrays serve as suitable high throughput tool for simultaneous analysis of multiple genes. Major practical applicability of DNA microarrays remains in DNA mutation and polymorphism analysis. This review highlights applications of DNA microarrays in pharmacodynamics, pharmacogenomics, toxicogenomics and quality control of herbal drugs and extracts

Microwave assisted synthesis of new fungicidal pyrazoles

458-461Aromatic aldehydes are condensed with hydrazides to the corresponding hydrazones which are subsequently cyclized to give new pyrazoles under microwave irradiation and conventional heating using formic acid. The reaction rate is enhanced about 250 times by using microwaves with improved yields in comparison with conventional method. All the compounds show promising antifungal activity

CSmetaPred: a consensus method for prediction of catalytic residues

Abstract Background Knowledge of catalytic residues can play an essential role in elucidating mechanistic details of an enzyme. However, experimental identification of catalytic residues is a tedious and time-consuming task, which can be expedited by computational predictions. Despite significant development in active-site prediction methods, one of the remaining issues is ranked positions of putative catalytic residues among all ranked residues. In order to improve ranking of catalytic residues and their prediction accuracy, we have developed a meta-approach based method CSmetaPred. In this approach, residues are ranked based on the mean of normalized residue scores derived from four well-known catalytic residue predictors. The mean residue score of CSmetaPred is combined with predicted pocket information to improve prediction performance in meta-predictor, CSmetaPred_poc. Results Both meta-predictors are evaluated on two comprehensive benchmark datasets and three legacy datasets using Receiver Operating Characteristic (ROC) and Precision Recall (PR) curves. The visual and quantitative analysis of ROC and PR curves shows that meta-predictors outperform their constituent methods and CSmetaPred_poc is the best of evaluated methods. For instance, on CSAMAC dataset CSmetaPred_poc (CSmetaPred) achieves highest Mean Average Specificity (MAS), a scalar measure for ROC curve, of 0.97 (0.96). Importantly, median predicted rank of catalytic residues is the lowest (best) for CSmetaPred_poc. Considering residues ranked ≤20 classified as true positive in binary classification, CSmetaPred_poc achieves prediction accuracy of 0.94 on CSAMAC dataset. Moreover, on the same dataset CSmetaPred_poc predicts all catalytic residues within top 20 ranks for ~73% of enzymes. Furthermore, benchmarking of prediction on comparative modelled structures showed that models result in better prediction than only sequence based predictions. These analyses suggest that CSmetaPred_poc is able to rank putative catalytic residues at lower (better) ranked positions, which can facilitate and expedite their experimental characterization. Conclusions The benchmarking studies showed that employing meta-approach in combining residue-level scores derived from well-known catalytic residue predictors can improve prediction accuracy as well as provide improved ranked positions of known catalytic residues. Hence, such predictions can assist experimentalist to prioritize residues for mutational studies in their efforts to characterize catalytic residues. Both meta-predictors are available as webserver at: http://14.139.227.206/csmetapred/

Ganges River Dolphin (Platanista gangetica gangetica): An Indicator of Ecosystem Health in the River Basins

Along with turtles, crocodiles, and a few different species of sharks, the Ganges river dolphin (Platanista gangetica gangetica) is one of the oldest animals on the planet. The Ganges and Brahmaputra river basins in India, Nepal, and Bangladesh are home to this species. It generally lives in countercurrent systems of the main river channel and feeds mostly on fish. The Gangetic river dolphin is considered important because it acts as an indicator of the health of the overall river ecosystem. It was designated as the National Aquatic Animal of India on 5 October 2009. This species is now extinct in most of the areas where it once existed, due to serious threats from water development projects, pollution, poaching, and deaths from accidental entanglement in fishing gear. Currently, their population is estimated to be less than 2000 individuals. The Ganges river dolphin comes under Schedule I of the Wildlife Protection Act (1972). They are classified as Endangered in the IUCN Red List and included in CITES Appendix I. The Wildlife Institute of India launched an initiative called "Development of a Conservation Action Plan for Dolphins" in 2016 with the intention of saving these endangered dolphins

Synthesis of novel antibacterial cephalosporin derivatives using microwaves

993-997<span style="font-size:16.0pt;mso-bidi-font-size:9.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">Eight new cephalosporin derivatives have been prepared by the reaction of 5-substituted-2-mercapto-1,3,4- thiadiazoles with cefotaxime acid and cefalothin acid respectively in the presence of boron trifluoride diethyl etherate in acetic acid using microwave irradiation as compared to the conventional method and these derivatives are evaluated for their antibacterial activity.</span

Discovery of Natural Phenol Catechin as a Multitargeted Agent Against SARS-CoV-2 For the Plausible Therapy of COVID-19

The global pandemic crisis, COVID-19 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has claimed the lives of millions of people across the world. Development and testing of anti-SARS-CoV-2 drugs or vaccines, are not turned to be realistic in the timeframe needed to combat this pandemic. Thus, rigorous efforts are still ongoing for the drug repurposing as a clinical treatment strategy to control COVID-19. Here we report a comprehensive computational approach to identify the multi-targeted drug molecules against the SARS-CoV-2 proteins, which are crucially involved in the viral-host interaction, replication of the virus inside the host, disease progression and transmission of coronavirus infection. Virtual screening of 72 FDA approved potential antiviral drugs against the target proteins: Spike (S) glycoprotein, human angiotensin-converting enzyme 2 (hACE2), 3-chymotrypsin-like cysteine protease (3CLpro), Cathepsin L, Nucleocapsid protein, RNA-dependent RNA polymerase (RdRp) and nonstructural protein 6 (NSP6) resulted in the selection of seven drugs which preferentially binds to the target proteins. Further, the molecular interactions determined by MD simulation, free energy landscape and the binding free energy estimation, using MM-PBSA revealed that among 72 drug molecules, catechin (flavan-3-ol) can effectively bind to 3CLpro, Cathepsin L, RBD of S protein, NSP-6, and Nucleocapsid protein. It is more conveniently involved in key molecular interactions, showing binding free energy (ΔGbind) in the range of -5.09 kcal/mol (Cathepsin L) to -26.09 kcal/mol (NSP6). At the binding pocket, catechin is majorly stabilized by the hydrophobic interactions, displays ΔEvdW values -7.59 to -37.39 kcal/mol. Thus, the structural insights of better binding affinity and favourable molecular interaction of catechin towards multiple target proteins, signifies that catechin can be potentially explored as a multitargeted agent in the rational design of effective therapies against COVID-19.<br /

Effects of Coral Reef Destruction on Humans and the Environment

Coral reefs are home to a rich biodiversity and one of the most diverse ecosystems on the planet. It provides home to 35,000–60,000 species of plants and animals (over 25% of all marine life), many of which have not been described by science. It provides food, employment, and tourism to people, protecting coastal areas from storm surges; and acts as nesting grounds for many species of fish that are important for commerce. In recent years, several natural and anthropogenic disturbances have damaged the coral reefs of the world a number of events, including pollution, overfishing, destructive fishing methods, boat anchor falls, tourism, mining coral for building materials, and a warming climate, are destroying coral reefs. To reduce the destruction of coral reefs, mitigation measures, encourage sustainable fishing, following all safety precautions when visiting coral reef areas, provide alternative management plans such as coral restoration, artificial reef management, and coral nurseries to improve the coral cover in degraded areas and also increase public awareness and stewardship program related to coral reef and its associated biota, reduce plastic pollution in the ocean