Design of V2O5 Blocks Decorated with Garlic Peel Biochar Nanoparticles: A Sustainable Catalyst for the Degradation of Methyl Orange and Its Antioxidant Activity.

In this study, novel V2O5-decorated garlic peel biochar (VO/GPB) nanocomposites are prepared via the facile hydrothermal technique. As-synthesized VO/GPB is characterized by various spectroscopic and analytical techniques. The surface morphology of the as-prepared samples was predicted by SEM analysis, which shows that the block-like V2O5 was uniformly decorated on the stone-like GPB surface. The elemental mapping analysis confirms the VO/GPB composite is composed of the following elements: C, O, Na, Mg, Si, P, K, and V, without any other impurities. The photocatalytic activity of the VO/GPB nanocomposite was examined by the degradation of methyl orange (MO) under the irradiation of visible light; 84% degradation efficiency was achieved within 30 min. The reactive oxidative species (ROS) study reveals that hydroxyl and superoxide radicals play an essential role in MO degradation. Moreover, the antioxidant action of the VO/GPB nanocomposite was also investigated. From the results, the VO/GPB composite has higher antioxidant activity compared to ascorbic acid; the scavenging effect increased with increasing concentrations of VO/GPB composite until it reached 40 mg/L, where the scavenging effect was the highest at 93.86%. This study will afford innovative insights into other photocatalytic nanomaterials with effective applications in the field of photocatalytic studies with environmental compensation.

Nanomedicine for drug resistant pathogens and COVID-19 using mushroom nanocomposite inspired with bacteriocin - A review.

Multidrug resistant (MDR) pathogens have become a major global health challenge and have severely threatened the health of society. Current conditions have become worse as a result of the COVID-19 pandemic, and infection rates in the future will rise. It is necessary to design, respond effectively, and take action to address these challenges by investigating new avenues. In this regard, the fabrication of metal NPs utilized by various methods, including green synthesis using mushroom, is highly versatile, cost-effective, eco-compatible, and superior. In contrast, biofabrication of metal NPs can be employed as a powerful weapon against MDR pathogens and have immense biomedical applications. In addition, the advancement in nanotechnology has made possible to modify the nanomaterials and enhance their activities. Metal NPs with biomolecules composite prevent the microbial adhesion and kills the microbial pathogens through biofilm formation. Bacteriocin is an excellent antimicrobial peptide that works well as an augmentation substance to boost the antimicrobial effects. As a result, we concentrate on the creation of new, eco-compatible mycosynthesized metal NPs with bacteriocin nanocomposite via electrostatic, covalent, or non-covalent bindings. The synergistic benefits of metal NPs with bacteriocin to combat MDR pathogens and COVID-19, as well as other biomedical applications, are discussed in this review. Moreover, the importance of the adverse outcome pathway (AOP) in risk analysis of manufactured metal nanocomposite nanomaterial and their future possibilities were also discussed.

Exploring the potential and identifying Withania somnifera alkaloids as novel dihydrofolate reductase (DHFR) inhibitors by the AlteQ method.

There is an urgent need to discover and develop novel drugs to combat Mycobacterium tuberculosis, the causative agent of tuberculosis (TB) in humans. Alkaloids have been shown to have wide-ranging therapeutic application and could be ideal candidates for drug development, and research is underway to develop new anti-tubercular drugs from natural sources. In this regard, the current research deals with finding novel lead compounds from the Withania somnifera (WS) plant. Broad health benefits of WS are due to the presence of diverse chemical constituents which include anaferine and anahygrine and which belong to the alkaloid family. In the present study, these two compounds have been theoretically studied to understand their electronic properties using the density functional theory (DFT) at the B3LYP/6-311 + G (d,p) level. HOMO and LUMO properties and molecular electrostatic potential (MEP) surface were calculated. Further, to understand the mechanism of action of these compounds and to identify their putative drug target, molecular docking and dynamics studies were employed against Mycobacterium tuberculosis dihydrofolate reductase (DHFR). It was determined that NADP+ affects stability of the complexes by reducing fluctuations of residues 14-23 and 117-126. It was also found that Ile5 and Gln28 play an important role in complexation. Electron density analysis (using the AlteQ method) of the intermolecular region, analyzing both the anaferin-NADP+ and anahygrin-NADP+ complexes showed that anaferin and anahygrin complexes are more stable in the presence of NADP+. It has been established that in most intermolecular contacts the contribution of the ligand to the electron density is greater than that of NADP+. The present study thus provides an excellent way to analyze the effect of anaferine and anahygrine in essential processes of M. tuberculosis.Communicated by Ramaswamy H. Sarma.

Antimicrobial, anti-biofilm, antioxidant and cytotoxic effects of bacteriocin by Lactococcus lactis strain CH3 isolated from fermented dairy products-An in vitro and in silico approach.

The current study aimed to screen bacteriocin producing LAB from different dairy products and evaluation of their biological properties. Initially, 12 (4-chess, 4-curd, and 4-yohurt) LAB species were isolated and only 4 isolates alone were selected based on their clear yellow halo zone around the colonies in the selective medium. The selected 4 isolates were identified based on their morphological and biochemical characteristics. Among them, the strain CH3 have showed better antimicrobial effects on selected human pathogens. The isolated strain CH3 were further identified as Lactococcus lactis strain CH3 (MZ636710) by SEM imaging and 16 s rRNA molecular sequencing. Bacteriocin was extracted from L. lactis strain CH3 and partially purified using 60 % ammonium sulphate and then completely purified by G-50 column chromatography. The purified bacteriocin showed a specific activity of 5859.37 AU/mg in 24.7 % of recovery and 10.9-fold purification. The molecular weight of bacteriocin was 3.5 kDa as observed in SDS-PAGE. The bacteriocin showed sensitivity to proteolytic enzymes and resistance to high temperature, wide range of pH, organic solvents and detergents. FT-IR spectral studies of bacteriocin detected the existence of OH/NH-stretching, CH, and COC and CO bonds. NMR spectrum showed one doublet and 4 various singlet peaks at different ppm, indicating the occurrence of six amino acids in the structure of purified bacteriocin. The purified bacteriocin have shown stronger antimicrobial and anti-biofilm activity against selected human pathogens at 100 µg/mL. SEM showed the evidence of structural deformation and loss of membrane integrity of bacterial cells treated with bacteriocin. Bacteriocin exhibited greater DPPH radical scavenging potential with an EC50 value of 12.5 µg/mL. Bacteriocin have not shown significant toxicity on normal human dermal fibroblast (NHDF) cells (83.2 % at 100 µg/ mL). Furthermore, in silico studies using molecular modeling and docking were performed to know the proteins involved in antimicrobial action. The results suggests that bacteriocin could be an alternative to combat AMR pathogens and more suitable for food and dairy industries to preserve food without contamination.

Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches.

Exploring potent herbal medicine candidates is a promising strategy for combating a pandemic in the present global health crisis. In Ayurveda (a traditional medicine system in India), Withania somnifera (WS) is one of the most important herbs and it has been used for millennia as Rasayana (a type of juice) for its wide-ranging health benefits. WS phytocompounds display a broad spectrum of biological activities (such as antioxidant, anticancer and antimicrobial) modulate detoxifying enzymes, and enhance immunity. Inspired by the numerous biological actions of WS phytocompounds, the present investigation explored the potential of the WS phytocompounds against the SARS-CoV-2 main protease (3CLpro). We selected 11 specific withanolide compounds, such as withaphysalin, withasomniferol, and withafastuosin, through manual literature curation against 3CLpro. A molecular similarity analysis showed their similarity with compounds that have an established inhibitory activity against the SARS-CoV-2. In silico molecular docking and molecular dynamics simulations elucidated withasomniferol C (WS11) as a potential candidate against SARS-CoV-2 3CLpro. Additionally, the present work also presents a new method of validating docking poses using the AlteQ method.

Importance of Nano Medicine and New Drug Therapies for Cancer.

Cancer is one of the deadly diseases leading to approximately 7.6 million deaths worldwide, with the mortality rate of 13%, and the number of deaths is expected to increase to 13.1 million within the next 10 years. In controlled drug delivery systems (DDS), the drug is transported to the desired location. Thus, the influence of drugs on vital tissues and undesirable side effects can be minimised. Additionally, DDS protects the drug from rapid degradation or clearance and enhances drug concentration in target tissues, and therefore, minimise the required dose of drug. This modern form of therapy is particularly important when there is a discrepancy between the dose and concentration of a drug. Cell-specific targeting can be achieved by attaching drugs to individually designed carriers. Recent developments in nanotechnology have shown that nanoparticles (particles with diameter < 100 nm in at least one dimension) have great potential as drug carriers. Because of their small size, these nanostructures exhibit unique physicochemical and biological properties that make them a favourable material for biomedical applications. Therefore, in this review, we aimed to describe the importance and types of nanomedicines and efficient ways in which new drug delivery systems for the treatment of cancer can be developed.

Evaluation of Antitumor Activity of Hesperetin-Loaded Nanoparticles Against DMBA-Induced Oral Carcinogenesis Based on Tissue Autofluorescence Spectroscopy and Multivariate Analysis.

The present study is designed to understand the nature of endogenous fluorophores and cellular metabolism that occur in the experimental oral carcinogenesis and to assess their feasibility for antitumor efficacy of hesperetin-loaded nanoparticles (HETNPs) in comparison with native hesperetin (HET) against 7,12-dimethyl benz(a) anthracene (DMBA)-induced oral carcinogenesis using fluorescence spectroscopy. The fluorescence emission spectra of the control and the experimental buccal mucosa are recorded at an excitation wavelength of 320 nm with an emission ranging from 350 to 550 nm. The results show that there is a reduced contribution from the emission of collagen, nicotinamide adenine dinucleotide (NADH) and flavin adenine dinucleotide (FAD), in DMBA-induced tumor tissues as compared with the control tissues. Furthermore, there was significant decrease in the optical redox ratio [(FAD/ (NADH + FAD)] is observed in DMBA-induced tumor tissues, which indicates an increased metabolic activity when compared to the control tissues. Oral administration of HET and its nanoparticulates restored the status of endogenous fluorophores emission and would have a higher redox ratio in the buccal mucosa of DMBA painted animals. Taken together, the treatment of nanoparticulate hesperetin was found to be more effective than native hesperetin in improving the status of endogenous fluorophores to a near normal range in DMBA-induced hamster buccal pouch carcinogenesis. The results of this study raise the important possibility that fluorescence spectroscopy in conjunction with PC-LDA has tremendous potential for monitor or potentially predict response to therapy.