Publications

NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost.

Nanotechnology is the study and control of materials at length scales between 1 and 100 nanometers (nm), where incredible phenomena enable new applications. It affects all aspects of human life and is the most active research topic in modern materials science. Among the various metallic nanoparticles used in biomedical applications, silver nanoparticles (AgNPs) are among the most important and interesting nanomaterials. The aim of this study was to synthesize AgNPs from the leaf extract of Myrsine africana to investigate their antibacterial, antioxidant, and phytotoxic activities. When the leaf extract was treated with AgNO3, the color of the reaction solution changed from light brown to dark brown, indicating the formation of AgNPs. The UV-visible spectrum showed an absorption peak at 438 nm, confirming the synthesis of AgNPs. Scanning electron microscopy (SEM) showed that the AgNPs were spherical and oval with an average size of 28.32 nm. Fourier transform infrared spectroscopy confirms the presence of bio-compound functional groups on the surface of the AgNPs. The crystalline nature of the AgNPs was confirmed by XRD pattern. These biosynthesized AgNPs showed pronounced antibacterial activity against Gram-positive and Gram-negative bacteria, with higher inhibitory activity against Escherichia coli. At 40 µg/mL AgNPs, the highest antioxidant activity was obtained, which was 57.7% and an IC50 value of 77.56 µg/mL. A significant positive effect was observed on all morphological parameters when AgNPs were applied to wheat seedlings under constant external conditions at the different concentrations. The present study provides a cost-effective and environmentally friendly method for the synthesis of AgNPs, which can be effectively used in the field of therapeutics, as antimicrobial and diagnostic agents, and as plant growth promoters.

In the last two decades, protein–protein interactions (PPIs) have been used as the main target for drug development. However, with larger or superficial binding sites, it has been extremely difficult to disrupt PPIs with small molecules. On the other hand, intracellular PPIs cannot be targeted by antibodies that cannot penetrate the cell membrane. Peptides that have a combination of conformational rigidity and flexibility can be used to target difficult binding interfaces with appropriate binding affinity and specificity. Since the introduction of insulin nearly a century ago, more than 80 peptide drugs have been approved to treat a variety of diseases. These include deadly diseases such as cancer and human immunodeficiency virus infection. It is also useful against diabetes, chronic pain, and osteoporosis. Today, more research is being done on these drugs as lessons learned from earlier approaches, which are still valid today, complement newer approaches such as peptide display libraries. At the same time, integrated genomics and peptide display libraries are new strategies that open new avenues for peptide drug discovery. The purpose of this review is to examine the problems in elucidating the peptide-protein recognition mechanism. This is important to develop peptide-based interventions that interfere with endogenous protein interactions. New approaches are being developed to improve the binding affinity and specificity of existing approaches and to develop peptide agents as potentially useful drugs. We also highlight the key challenges that must be overcome in peptide drug development to realize their potential and provide an overview of recent trends in peptide drug development. In addition, we take an in-depth look at early efforts in human hormone discovery, smart medicinal chemistry and design, natural peptide drugs, and breakthrough advances in molecular biology and peptide chemistry.

When facing novel invasive predators, native prey can either go extinct or survive through exaptation or phenotypic shifts (either plastic or adaptive). Native prey can also reflect stress-mediated responses against invasive predators, affecting their body condition. Although multiple native prey are likely to present both types of responses against a single invader, community-level studies are infrequent. The invasive California kingsnake (Lampropeltis californiae) a good example to explore invasive predators’ effects on morphology and body condition at a community level, as this invader is known to locally extinct the Gran Canaria giant lizard (Gallotia stehlini) and to notably reduce the numbers of the Gran Canaria skink (Chalcides sexlineatus) and the Boettger’s gecko (Tarentola boettgeri). By comparing a set of morphological traits and body condition (i.e. body index and ectoparasite load) between invaded and uninvaded areas for the three squamates, we found clear evidence of a link between a lack of phenotypic change and extinction, as G. stehlini was the single native prey that did not show morphological shifts. On the other side, surviving C. sexlineatus and T. boettgeri exhibited phenotypic differences in several morphological traits that could reflect plastic responses that contribute to their capacity to cope with the snake. Body condition responses varied among species, indicating the potential existence of simultaneous consumptive and non-consumptive effects at a community level. Our study further highlights the importance addressing the impact of invasive predators from a community perspective in order to gain a deeper understanding of their effect in native ecosystems.

Allium sativum L. (Garlic) is a fragrant herb and tuber-derived spice that is one of the most sought-after botanicals, used as a culinary and ethnomedicine for a variety of diseases around the world. An array of pharmacological attributes such as antioxidant, hypoglycemic, anti-inflammatory, antihyperlipidemic, anticancer, antimicrobial, and hepatoprotective activities of this species have been established by previous studies. A. sativum houses many sulfur-containing phytochemical compounds such as allicin, diallyl disulfide (DADS), vinyldithiins, ajoenes (E-ajoene, Z-ajoene), diallyl trisulfide (DATS), micronutrient selenium (Se) etc. Organosulfur compounds are correlated with modulations in its antioxidant properties. The garlic compounds have also been recorded as promising immune-boosters or act as potent immunostimulants. A. sativum helps to treat cardiovascular ailments, neoplastic growth, rheumatism, diabetes, intestinal worms, flatulence, colic, dysentery, liver diseases, facial paralysis, tuberculosis, bronchitis, high blood pressure, and several other diseases. The present review aims to comprehensively enumerate the ethnobotanical and pharmacological aspects of A. sativum with notes on its phytochemistry, ethnopharmacology, toxicological aspects, and clinical studies from the retrieved literature from the last decade with notes on recent breakthroughs and bottlenecks. Future directions related to garlic research is also discussed.

As shown by X-ray crystallography, crystals of 3β-acetoxy-16,17-seco-17,20-dioxopregn-5-ene-16-nitrile are dimorphic. The regioselectivity of the Norrish–Yang type II photocyclization under visible light of this steroidal 1,2-diketone, which bears primary, secondary, and tertiary nonequivalent abstractable γ-hydrogens, dramatically increases in the crystalline state of both polymorphs. X-ray crystallography and molecular mechanics calculations reveal crystal structure–solid state photochemistry relationships.

Multivarietal wines aged in barrels made from the resinous heartwood of the Canary Pine (Vinos de Tea) in La Palma (Canary Islands, Spain) were analysed, together with a control sample and a Greek Retsina wine. The concentrations of various families of varietal and fermentative volatile compounds were determined by gas chromatography and mass spectrometry. Results showed the significant presence of the terpene family, especially terpinen-4-ol and α-terpineol (probably derived from contact with the resinous wood of the barrels), regardless of grape variety. Samples taken from commercial wineries presented significantly lower concentrations of α-terpineol than samples from traditional artisan producers. The principal component analysis clearly differentiated both from the Retsina. It also revealed a correlation between the length of time that wine aged in Canary pine barrels and a sharp increase in α-terpineol, which can be considered a marker of the typicity of these unique traditional wines on the verge of disappearance.

This review examines the role of reactive species RS (of oxygen ROS, nitrogen RNS and halogen RHS) on innate immunity. The importance of these species in innate immunity was first recognized in phagocytes that underwent a “respiratory burst” after activation. The anion superoxide O2 􀀀 and hydrogen peroxide H2O2 are detrimental to the microbial population. NADPH oxidase NOx, as an O2 􀀀 producer is essential for microbial destruction, and patients lacking this functional oxidase are more susceptible to microbial infections. Reactive nitrogen species RNS (the most important are nitric oxide radical - NO, peroxynitrite ONOO— and its derivatives), are also harmful to microorganisms, including bacteria, viruses, and parasites. Hypochlorous acid HOCl and hypothiocyanous acid HOSCN synthesized through the enzyme myeloperoxidase MPO, which catalyzes the reaction between H2O2 and Cl􀀀 or SCN􀀀, are important inorganic bactericidal molecules, effective against a wide range of microbes. This review also discusses the role of antimicrobial peptides AMPs and their induction of ROS. In summary, reactive species RS are the heart of the innate immune system, and they are necessary for microbial lysis in infections that can affect mammals throughout their lives.

Plants produce a large number of secondary metabolites, known as phytometabolites that may be employed as medicines, dyes, poisons, and insecticides in the field of medicine, agriculture, and industrial use, respectively. The rise of genome management approaches has promised a factual revolution in genetic engineering. Targeted genome editing in living entities permits the understanding of the biological systems very clearly, and also sanctions to address a wide-ranging objective in the direction of improving features of plant and their yields. The last few years have introduced a number of unique genome editing systems, including transcription activator-like effector nucleases, zinc finger nucleases, and miRNA-regulated clustered regularly interspaced short palindromic repeats/Cas9 (CRISPR/Cas9). Genome editing systems have helped in the transformation of metabolic engineering, allowing researchers to modify biosynthetic pathways of different secondary metabolites. Given the growing relevance of editing genomes in plant research, the exciting novel methods are briefly reviewed in this chapter. Also, this chapter highlights recent discoveries on the CRISPR-based modification of natural products in different medicinal plants.

Millepora alcicornis (Cnidaria: Hydrozoa), known as fire coral, is a tropical species settled in marine ecosystems of the Canary Islands in the last years. This hydrocoral biosynthesizes toxins involved in chemical defense and prey capture mechanisms. Toxicological studies have shown that the venom contained in the nematocysts of Millepora species is mainly composed of thermolabile proteins that display hemolytic activity, causing skin irritation and burn-like lesions upon contact. As a continuation of a previous study, the chromatographic fractionation of the aqueous extracts of M. alcicornis has confirmed the coexistence of proteins of different nature responsible for the hemolytic effects of red blood cells (RBCs) through two different mechanisms. Aside from the already described phospholipase A2 (PLA2) activity, in this work the presence of alciporin, a pore-forming protein (PFP), has been established for the first time for M. alcicornis. The sequence analysis revealed that alciporin fit an actinoporin with high homology to stichotoxins. The hemolytic effects of alciporin were analyzed and sphingomyelin was identified as its biological target. Also, the evolution of the hemolytic damage produced at the nanoscale has been studied using atomic force microscopy (AFM).