Green synthesis methods offer a cost-effective and environmentally friendly approach to producing nanoparticles (NPs), particularly metal-based oxides. This study explores the green synthesis of copper oxide nanoparticles using Aloe vera (Aloe barbadensis Miller) leaf extract. The characterization revealed a unique sago-shaped morphology revealed by field-emission scanning electron microscopy and X-ray diffraction analysis. Distinctive metal–oxygen bonds at 521 and 601 cm–1 were confirmed by Fourier-transform infrared (FT-IR) spectroscopy. Furthermore, UV–visible spectroscopy revealed absorbance at 248 nm, suggesting electron transitions across energy bands and varying surface conduction electrons. The band gap value indicated the presence of quantum confinement effects, which were probably caused by the distinctive morphology and surface structure of the biogenic NPs. Additionally, molecular docking studies were carried out against key proteins of Salmonella typhi and Listeria monocytogenes, namely, listeriolysin O (PDB ID: 4CDB), internalin (InlA) (PDB ID: 1O6T), Salmonella effector protein (SopB) (PDB ID: 4DID), and YfdX (PDB ID: 6A07) using AutoDock 4.2. The results revealed binding energies against S. typhi and L. monocytogenes proteins, indicating potential interactions establishing the foundation for further in-depth understanding of the molecular basis underlying the observed antibacterial effects in vitro against S. typhi, Klebsiella pneumoniae, Pseudomonas aeruginosa, and L. monocytogenes. Antibacterial activity evaluation yielded impressive results, with CuO NPs displaying significant activity against S. typhi and L. monocytogenes, exhibiting zones of inhibition values of 13 ± 0.02 and 15 ± 0.04 mm, respectively. Moreover, the CuO NPs demonstrated remarkable photocatalytic efficacy, resulting in the degradation of 77% of the methylene blue dye when exposed to UV irradiation. This study highlighted the potential of green-synthesized CuO NPs derived from A. vera with their unique morphology, interesting spectroscopic properties, and promising antibacterial and photocatalytic activities.

Thiosemicarbazone complexes possess structural diversity and variable bonding patterns and potential biological implications and ion sensing abilities. The ability of the transition metals to acquire different geometries like octahedral, square planar and tetrahedral in different coordination environments has encouraged researchers to explore the coordination chemistry of thiosemicarbazone complexes which can also vary upon changing aldehydes and ketones, substituents attached to the carbonyl moiety, metal and its oxidation state, geometries, counter ions, presence of a solvent or additional molecules in the structures and substituents on the S or N(4)-atoms. This review aims to summarize recent developments in the synthesis and medicinal importance of thiosemicarbazone ligands and particular emphasis on their metal complexes. The mixed ligand-metal complexes have an important role to play in biological systems because a number of ligands try to combine with the same metal ions in vivo. Different ligands have different biological activities producing synergetic results and enhancing the potency of the formed complex. They also have a role to play in the storage and transport of substances, therefore the review article also covers the mixed ligand complexes of thiosemicarbazones with hetero ligands like 1,10-phenanthroline, pyridine, triphenyl phosphine etc. and their mechanistic action and medicinal benefits in recent years. The binuclear complexes of thiosemicarbazones with two different and same metal ions have also been explored here. Dinuclear complexes have been shown to possess interesting structures and in most cases, such complexes containing metal–metal bond also affects the complex’s magnetic properties as well. It has been well discussed in the course of this study that metal complexes show enhanced biological activity than the free ligand or metal ion. The studies cited in the review have been sourced from publications indexed in known databases. Some of the recently explored structural alterations have been discussed in the paper and future substituted thiosemicarbazones and their complexes may emerge as multi-target inhibitors.

The drug discovery and development (DDD) process in pursuit of novel drug candidates is a challenging procedure requiring lots of time and resources. Therefore, computer-aided drug design (CADD) me... Plain language summary An extensive survey of technological applications in drug discovery and development, encompassing offline and online approaches, is presented in this review. The span of rese... Tweetable abstract The DDD process in pursuit of novel drug candidates is a challenging procedure requiring lots of time and resources. This article provides an overview of virtual approaches, whic...

The novel coronavirus Severe Acute Respiratory Syndrome Coronavirus‐2 (SARS‐CoV‐2) or COVID‐19 has caused a worldwide pandemic. The fatal virus has affected the health of human beings as well as the socio‐economic situation all over the world. To date, no concrete medicinal solution has been proposed to combat the viral infection, calling for an urgent, strategic, and cost‐effective drug development approach that may be achievable by applying targeted computational and virtual screening protocols. Immunity is the body's natural defense against disease‐causing pathogens, which can be boosted by consuming plant‐based or natural food products. Active constituents derived from natural sources also scavenge the free radicals and have anti‐inflammatory activities. Herbs and spices have been used for various medicinal purposes. In this study, 2,96 365 natural and synthetic derivatives (ligands) belonging to 102 classes of compounds were obtained from PubChem and assessed on Lipinski's parameters for their potential bioavailability. Out of all the derivatives, 3254 obeyed Lipinski's rule and were virtually screened. The 115 top derivatives were docked against SARS‐CoV‐2, SARS‐CoV, MERS‐CoV, and HCoV‐HKV1 main proteases (M^pros) as receptors using AutoDock Vina, AutoDock, and iGEMDOCK 2.1. The lowest binding energy was exhibited by ligands 2 and 6 against all the four M^pros. The molecular dynamic simulation was also performed with ligand 6 using the GROMACS package. Good bioactivity scores, absorption, distribution, metabolism, excretion, and toxicity profile and drug‐like pharmacokinetic parameters were also obtained. Hydroxychloroquine was used as the control drug.