AIMC Topic: Phytochemicals

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AI-assisted identification of innovative phytochemicals from Aizoon canariense aimed at brachyury protein in chordoma: a computational strategy.

Scientific reports
Chordoma is an unique and aggressive bone malignancy along with limited therapeutic options, largely due to the undruggable nature of the TBXT oncoprotein. In this study, we employed an AI-assisted drug discovery approach to optimize β-sitosterol fro...

Bioactive compound identification without fractionation: an Ocimum spp. case study.

Metabolomics : Official journal of the Metabolomic Society
INTRODUCTION: Identifying the phytochemistry underpinning a plant's observed therapeutic benefits is essential for understanding mechanisms of action and developing novel therapeutics. More recent efforts fusing global metabolomics and multivariate p...

Multidimensional component quantitative analysis: Exploring commercial mango cultivars in China.

Food chemistry
Different mango cultivars exhibit distinct characteristics in food quality and nutraceutical value, influencing both market potential and consumer preference. We hypothesized that genotype-driven variation in metabolites underpins these quality diffe...

In silico Techniques for the Investigation of Bioactive Compounds in Quinoa (Chenopodium quinoa Willd.): Recent Advances in Molecular Modeling and Identification of Therapeutic Targets.

Plant foods for human nutrition (Dordrecht, Netherlands)
Quinoa (Chenopodium quinoa Willd.) is a valuable source of bioactive compounds with therapeutic potential, including peptides, saponins, and polyphenols. In recent years, in silico tools have emerged as key strategies for predicting, characterizing, ...

Graph based link prediction for epilepsy drug discovery.

Scientific reports
Epilepsy is one of the most prevalent neurological disorders, affecting approximately 23 million people in Asia alone. It is a disorder with severe social impacts and is going to progressively damage the brain. It encompasses a wide range of syndrome...

Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.

Journal of molecular modeling
CONTEXT: Modern medication discovery is undergoing a paradigm change at the junction of herbal pharmacology with computational modeling informed by quantum theory. Herbal compounds, which have often been considered as complex and poorly understood en...

Integrating machine learning driven virtual screening and molecular dynamics simulations to identify potential inhibitors targeting PARP1 against prostate cancer.

Scientific reports
Prostate cancer (PC) is one of the most common types of malignancies in men, with a noteworthy increase in newly diagnosed cases in recent years. PARP1 is a ubiquitous nuclear enzyme involved in DNA repair, nuclear transport, ribosome synthesis, and ...

Sustainable extraction of phytochemicals from Mentha arvensis using supramolecular eutectic solvent via microwave Irradiation: Unveiling insights with CatBoost-Driven feature analysis.

Ultrasonics sonochemistry
The present study revealed the higher extraction potential of sustainable choline chloride (ChCl) and ethylene glycol (EG) based deep eutectic solvent (DES) from Mentha arvensis via microwave irradiation. The categorical boosting (CatBoost) machine l...

Identification of potent phytochemicals against Magnaporthe oryzae through machine learning aided-virtual screening and molecular dynamics simulation approach.

Computers in biology and medicine
Magnaporthe oryzae stands as a notorious fungal pathogen responsible for causing devastating blast disease in cereals, leading to substantial reductions in grain production. Despite the usage of chemical fungicides to combat the pathogen, their effec...

Antimicrobial Activity of Tea and Agarwood Leaf Extracts Against Multidrug-Resistant Microbes.

BioMed research international
Emerging multidrug-resistant (MDR) strains are the main challenges to the progression of new drug discovery. To diminish infectious disease-causing pathogens, new antibiotics are required while the drying pipeline of potent antibiotics is adding to t...