Cross-column density functional theory-based quantitative structure-retention relationship model development powered by machine learning.

Quantitative structure-retention relationship (QSRR) modeling has emerged as an efficient alternative to predict analyte retention times using molecular descriptors. However, most reported QSRR models are column-specific, requiring separate models for each high-performance liquid chromatography (HPLC) system. This study evaluates the potential of machine learning (ML) algorithms and quantum mechanical (QM) descriptors to develop QSRR models that can predict retention times across three different reversed-phase HPLC columns under varying conditions. Four machine learning methods-partial least squares (PLS) regression, ridge regression (RR), random forest (RF), and gradient boosting (GB)-were compared on a dataset of 360 retention times for 15 aromatic analytes. Molecular descriptors were calculated using density functional theory (DFT). Column characteristics like particle size and pore size and experimental conditions like temperature and gradient time were additionally used as descriptors. Results showed that the GB-QSRR model demonstrated the best predictive performance, with Q2 of 0.989 and root mean square error of prediction (RMSEP) of 0.749 min on the test set. Feature analysis revealed that solvation energy (SE), HOMO-LUMO energy gap (∆E HOMO-LUMO), total dipole moment (Mtot), and global hardness (η) are among the most influential predictors for retention time prediction, indicating the significance of electrostatic interactions and hydrophobicity. Our findings underscore the efficiency of ensemble methods, GB and RF models employing non-linear learners, in capturing local variations in retention times across diverse experimental setups. This study emphasizes the potential of cross-column QSRR modeling and highlights the utility of ML models in optimizing chromatographic analysis.

A Review on Health Benefits of Malva sylvestris L. Nutritional Compounds for Metabolites, Antioxidants, and Anti-Inflammatory, Anticancer, and Antimicrobial Applications.

The utilization of medicinal plants and their derivatives in treating illnesses is more appropriately recognized as herbal remedy than traditional medicine. For centuries, medicinal herbs have been used for the treatment of diseases in many countries. Malva sylvestris L. is a kind of mallow derived from Malvaceae species and is recognized as common mallow. This amazing plant has antimicrobial, hepatoprotective, anti-inflammatory, and antioxidant properties and is considered as one of the most promising herbal medicinal species. This plant's traditional use in treating many diseases and preparing pharmaceutical compounds can show us how to know in depth the plant origin of drugs used to produce antibiotics and other therapeutic agents.

Multifunctional Gold Nanorod for Therapeutic Applications and Pharmaceutical Delivery Considering Cellular Metabolic Responses, Oxidative Stress and Cellular Longevity.

Multifunctional gold nanorods (GNR) have drawn growing interest in biomedical fields because of their excellent biocompatibility, ease of alteration, and special optical properties. The great advantage of using GNR in medicine is their application to Photothermal therapy (PPTT), which is possible thanks to their ability to turn luminous energy into heat to cause cellular hyperthermia. For this purpose, the relevant articles between 1988 and 2020 were searched in databases such as John Wiley, Free paper, Scopus, Science Direct, and Springer to obtain the latest findings on multifunctional gold nanorods for therapeutic applications and pharmaceutical delivery. In this article, we review recent progress in diagnostic and therapeutic applications of multifunctional GNR, highlighting new information about their toxicity to various cellular categories, oxidative stress, cellular longevity, and their metabolic effects, such as the effect on the energy cycles and genetic structures. The methods for the synthesis and functionalization of GNR were surveyed. This review includes new information about GNR toxicity to various cellular categories and their metabolic effects.

Recent biotechnological approaches for treatment of novel COVID-19: from bench to clinical trial.

The global spread of the novel coronavirus (SARS-CoV-2) and increasing rate of mortality among different countries has raised the global concern regarding this disease. This illness is able to infect human beings through person-to-person contact at an extremely high rate. World Health Organization proclaimed that COVID-19 disease is known as the sixth public health emergency of international concern (30 January 2020) and also as one pandemic (12 March 2020). Owing to the rapid outbreak of COVID-19 worldwide, health authorities focused on discovery of effective prevention and treatment techniques for this novel virus. To date, an effective drug for reliable treatment of COVID-19 has not been registered or introduced to the international community. This review aims to provide recently presented techniques and protocols for efficient treatment of COVID-19 and investigate its morphology and treatment/prevention approaches, among which usage of antiviral drugs, anti-malarial drugs, corticosteroids, and traditional medicines, biotechnological drugs (e.g. combination of HCQ and azithromycin, remdesivir, interferons, novaferon, interferon-alpha-1b, thymosin, and monoclonal antibodies) can be mentioned.

Recent Progress in Chemical Composition, Production, and Pharmaceutical Effects of Kombucha Beverage: A Complementary and Alternative Medicine.

Kombucha is a valuable traditional natural tea that contains beneficial compounds like organic acids, minerals, different vitamins, proteins, polyphenols, and several anions. Kombucha possesses anticancer, antioxidant, antimicrobial, and antifungal activity as well as hepatoprotective effects. Considering the unique properties of Kombucha, several investigations have already been conducted on its nutritional properties. In this review, an effort has been devoted to pool recent literature on the biomedical application of Kombucha under the objectives, including the chemical composition of Kombucha and industrial production, and highlight different properties of Kombucha. Finally, we explain its adverse effects and prospect. This review is an active, in-depth, and inclusive report about Kombucha and its health benefits.

Data on cytotoxic and antibacterial activity of synthesized Fe3O4 nanoparticles using Malva sylvestris.

The biosynthesis of materials using medicinal plants can be a low-cost and eco-friendly approach due to their extraordinary properties. Herein, we reported a facile synthesis of Fe3O4 nanoparticles using Malva sylvestris. The surface morphology, functional groups, and elemental analysis were done to characterize the synthesized nanoparticles. The cytotoxicity performance of the synthesized nanoparticles was analyzed by exposing nanoparticles to MCF-7 and Hep-G2 cancer cell lines through MTT colorimetric assay and the IC50 value was defined as 100 µg/mL and 200 µg/mL, respectively. The antibacterial performance of synthesized nanoparticles against four different bacterial strains including Staphylococcus aureus, Corynebacterium, Pseudomonas aeruginosa, and Klebsiella pneumoniae were assessed through microdilution broth method. The synthesized Fe3O4 nanoparticles using Malva sylvestris demonstrated higher antibacterial effects against Gram-positive strains with MIC values of 62.5 µg/mL and 125 µg/mL which increase the inhibitory percentage to more than 90%.

New insights into the selective inhibition of the ß-carbonic anhydrases of pathogenic bacteria Burkholderia pseudomallei and Francisella tularensis: a proteochemometrics study.

Nowadays, antibiotic resistance has turned into one of the most important worldwide health problems. Biological end point of critical enzymes induced by potent inhibitors is recently being considered as a highly effective and popular strategy to defeat antibiotic-resistant pathogens. For instance, the simple but critical ß-carbonic anhydrase has recently been in the center of attention for anti-pathogen drug discoveries. However, no ß-carbonic anhydrase selective inhibitor has yet been developed. Available ß-carbonic anhydrase inhibitors are also highly potent with regard to human carbonic anhydrases, leading to severe inevitable side effects in case of usage. Therefore, developing novel inhibitors with high selectivity against pathogenic ß-carbonic anhydrases is of great essence. Herein, for the first time, we have conducted a proteochemometric study to explore the structural and the chemical aspects of the interactions governed by bacterial ß-carbonic anhydrases and their inhibitors. We have found valuable information which can lead to designing novel inhibitors with better selectivity for bacterial ß-carbonic anhydrases.