generation of novel ligands for the inhibition of SARS-CoV-2 main protease (3CL) using deep learning.

The recent emergence of novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causing the coronavirus disease (COVID-19) has become a global public health crisis, and a crucial need exists for rapid identification and development of novel therapeutic interventions. In this study, a recurrent neural network (RNN) is trained and optimized to produce novel ligands that could serve as potential inhibitors to the SARS-CoV-2 viral protease: 3 chymotrypsin-like protease (3CL). Structure-based virtual screening was performed through molecular docking, ADMET profiling, and predictions of various molecular properties were done to evaluate the toxicity and drug-likeness of the generated novel ligands.

Novel pyrimidines as COX-2 selective inhibitors: synthesis, DFT analysis, molecular docking and dynamic simulation studies.

Pyrimidine and its derivatives are associated with varieties of biological properties. Therefore, we herein reported the synthesis of four novel pyrimidines (, , and ) derivatives. The structure of these molecules is confirmed by spectroscopic methods such as IR, NMR, and Mass analysis.

Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies.

Embelin (2, 5-dihydroxy-3-undecyl-1,4-benzoquinone), a benzoquinone isolated from fruits of Embelia ribes has miscellaneous biological potentials including; anticancer, anti-inflammation, antibiotic, and anti-hyperglycemic activities. Also, embelin down-regulates the overexpression of inflammatory pathways like NF-kB, TACE, TNF-α, and other cytokines. Furthermore, embelin fascinated synthetic interest as a pharmacologically active compound.

Role of autophagy in tumor response to radiation: Implications for improving radiotherapy.

Autophagy is an evolutionary conserved, lysosome-involved cellular process that facilitates the recycling of damaged macromolecules, cellular structures, and organelles, thereby generating precursors for macromolecular biosynthesis through the salvage pathway. It plays an important role in mediating biological responses toward various stress, including those caused by ionizing radiation at the cellular, tissue, and systemic levels thereby implying an instrumental role in shaping the tumor responses to radiotherapy. While a successful execution of autophagy appears to facilitate cell survival, abortive or interruptions in the completion of autophagy drive cell death in a context-dependent manner.

An insight into therapeutic efficacy of heterocycles as histone-modifying enzyme inhibitors that targets cancer epigenetic pathways.

Histone-modifying enzymes are the key regulators involved in the post-translational modification of histone and non-histone. These enzymes are responsible for the epigenetic control of cellular functions. However, deregulation of the activity of these enzymes results in uncontrolled disorders such as cancer and inflammatory and neurological diseases.

A systematic review on potential microbial carbohydrases: current and future perspectives.

Various studies have shown that the microbial proteins are often more stable than belongs to other sources like plant and animal origin. Hence, the interest in microbial enzymes has gained much attention due to many potential applications like bioenergy, biofuel production, biobleaching, bioconversion and so on. Additionally, recent trends revealed that the interest in isolating novel microbes from harsh environments have been the main focus of many scientists for various applications.

Baicalein: A review on its anti-cancer effects and mechanisms in lung carcinoma.

Plant-derived flavonoids are reported to function as potential anti-cancer agents against different types of cancer. Baicalein (BE) is an important flavonoid found in the roots of Scutellaria baicalensis that is popularly used in Chinese medicine as an ingredient in herbal tea preparations to promote wellness. BE has been studied for its several biological effects including antioxidant, anti-inflammatory, anti-hepatotoxic, antiviral, and anti-tumor properties.

Synthesis, spectral analysis, DFT calculations, biological potential and molecular docking studies of indole appended pyrazolo-triazine.

A series of novel 5-(3,5-disubstituted-1H-indol-2-yl)-2,3-dimethyl-1-phenyl-2,6-dihydro-1H-pyrazolo[4,3-e][1,2,4]triazines (3a-l) were synthesized in single step from 3,5-disubstituted indole-2-carbohydrazide and 4-aminoantipyrine under acidic conditions with excellent yields. The various spectroscopic methods were used to prove the formation of all these products. The compounds 3a, 3b, 3e, 3f, 3i and 3j exhibited excellent antibacterial and antifungal activities with an MIC value of 3.

Baicalein inhibits cell proliferation and enhances apoptosis in human A549 cells and benzo(a)pyrene-induced pulmonary carcinogenesis in mice.

Our current study is done to explore the possible mechanisms to elaborate on the growth inhibitory effect of baicalein (BE) in human lung carcinoma. Initially, BE (25 and 50 µM) treatment for 24 h, suppressed the viability and inhibited population growth in A549 cells. BE upholds the production of reactive oxygen species (ROS) with concomitant replenishment of glutathione, catalase, and glutathione peroxidase activity.

Therapeutic potential of pyrrole and pyrrolidine analogs: an update.

The chemistry of nitrogen-containing heterocyclic compound pyrrole and pyrrolidine has been a versatile field of study for a long time for its diverse biological and medicinal importance. Biomolecules such as chlorophyll, hemoglobin, myoglobin, and cytochrome are naturally occurring metal complexes of pyrrole. These metal complexes play a vital role in a living system like photosynthesis, oxygen carrier, as well storage, and redox cycling reactions.

Detection of aflatoxin producing Aspergillus flavus from animal feed in Karnataka, India.

Aflatoxins are toxic carcinogenic secondary metabolite produced by Aspergillus flavus and are responsible for contamination in animal feed. The aim of the study was to determine the prevalence of aflatoxin contamination in animal feed in Karnataka state, India. The screening was performed by desiccated coconut agar and quantification of aflatoxin by liquid ammonia vapor test, TLC and ELISA.

A comprehensive insight on the biological potential of embelin and its derivatives.

Naturally occurring bioactive molecules are known for their diverse biological applications such as antimicrobial, anticancer, anti-inflammatory, and analgesic activities. Also, some of the natural products act as medicinal drugs. Further, bioactive cell-permeable molecule embelin has been reported for its diverse biological activities such as antimalarial, anticancer, and anti-inflammatory in the literature.

Emerging Roles of PETase and MHETase in the Biodegradation of Plastic Wastes.

Polyethylene terephthalate (PET) is extensively used in plastic products, and its accumulation in the environment has become a global concern. Being a non-degradable pollutant, a tremendous quantity of PET-bearing plastic materials have already accumulated in the environment, posing severe challenges towards the existence of various endangered species and consequently threatening the ecosystem and biodiversity. While conventional recycling and remediation methodologies so far have been ineffective in formulating a "green" degradation protocol, the bioremediation strategies-though nascent-are exhibiting greater promises towards achieving the target.

The chromatin modifier MORC2 affects glucose metabolism by regulating the expression of lactate dehydrogenase A through a feed forward loop with c-Myc.

Microrchidia family CW-type zinc finger 2 (MORC2) is a recently identified chromatin modifier with an emerging role in cancer metastasis. However, its role in glucose metabolism, a hallmark of malignancy, remains to be explored. We found that MORC2 is a glucose-inducible gene and a target of c-Myc.

Air pollution enhances susceptibility to novel coronavirus (COVID-19) infection - an impact study.

On concurring to the current evidence, the myriad of vulnerable COVID-19 (Coronavirus Disease 19) transmission is acquiring through human-to-human transmission through droplets, which is depicting devastating pandemic. Urbanization and industrialization are the major contributing factors to the on-going change in global climate, with increased air pollution and poor air quality. As the global climate and air quality deteriorate, air pollutants remain as a fundamental concern to public health.

Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV.

COVID-19, a new pandemic caused by SARS-CoV-2, was first identified in 2019 in Wuhan, China. The novel corona virus SARS-CoV-2 and the 2002 SARS-CoV have 74% identity and use similar mechanisms to gain entry into the cell. Both the viruses enter the host cell by binding of the viral spike glycoprotein to the host receptor, angiotensin converting enzyme 2 (ACE2).

MTA1 coregulator regulates LDHA expression and function in breast cancer.

Metastasis Associated Protein1 (MTA1) is a chromatin modifier and its expression is significantly associated with prognosis of many cancers. However, its role in glucose metabolism remains unexplored. Here, we report that MTA1 has a significant role in glucose metabolism where MTA1 regulates the LDHA expression and activity and subsequently its function in breast cancer motility.

Co-aggregation of bacterial flora isolated from the human skin surface.

Human hands play a prominent role in the intra and interpersonal transmission of microbes that constantly connect one's microbiome to other individuals and the environment. Along with beneficial bacteria, an individual may harbor pathogenic organisms which may get transferred to others. Thus, understanding the transmission mechanism and interaction among microbiota is crucial in preventing infection.

Coaggregation and biofilm formation of Leptospira with Staphylococcus aureus.

It is not known how Leptospira react to wound or a cut infected with microbes, such as pathogenic Staphylococcus, or their common habitat on oral or nasal mucosal membranes. In the present study, Staphylococcus aureus MTCC-737 showed strong co-aggregation with leptospiral strains (>75%, visual score of + 4) in vitro. All tested strains of Leptospira were able to form biofilm with S.