AIMC Topic: Phytochemicals
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Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.
Journal of molecular modeling
Jun 13, 2025
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
Apr 14, 2025
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
Mar 4, 2025
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
Feb 17, 2025
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
Dec 19, 2024
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...
Artificial neural network in optimization of bioactive compound extraction: recent trends and performance comparison with response surface methodology.
Analytical sciences : the international journal of the Japan Society for Analytical Chemistry
Nov 6, 2024
Plant products and its by-products are rich source of bioactive compounds like antioxidants, flavonoids, phenolics, pigments and phytochemicals. Bioactive compound's health-promoting properties are well studied. However, optimal extraction of bioacti...
Predicting structure-targeted food bioactive compounds for middle-aged and elderly Asians with myocardial infarction: insights from genetic variations and bioinformatics-integrated deep learning analysis.
Food & function
Sep 16, 2024
Myocardial infarction (MI) is a significant global health issue. Despite the advances in genome-wide association studies, a complete genetic and molecular understanding of MI is elusive and needs to be fully explored. This study aimed to elucidate th...
Artificial neural networks (ANN)-genetic algorithm (GA) optimization on thermosonicated achocha juice: kinetic and thermodynamic perspectives of retained phytocompounds.
Preparative biochemistry & biotechnology
Jul 12, 2024
The extraction of phytocompounds from Achocha () vegetable juice using traditional methods often results in suboptimal yields and efficiency. This study aimed to enhance the extraction process through the application of thermosonication (TS). To achi...
Multi-target meridians classification based on the topological structure of anti-cancer phytochemicals using deep learning.
Journal of ethnopharmacology
Sep 28, 2023
ETHNOPHARMACOLOGICAL RELEVANCE: Traditional Chinese medicine (TCM) meridian is the key theoretical guidance of prescription against tumor in clinical practice. However, there is no scientific and systematic verification of therapeutic action of herbs...
Potent multi-target natural inhibitors against SARS-CoV-2 from medicinal plants of the Himalaya: a discovery from hybrid machine learning, chemoinformatics, and simulation assisted screening.
Journal of biomolecular structure & dynamics
Sep 21, 2023
The emergence and immune evasion ability of SARS-CoV-2 Omicron strains, mainly BA.5.2 and BF.7 and other variants of concern have raised global apprehensions. With this context, the discovery of multitarget inhibitors may be proven more comprehensive...
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