Bioactive limonoids from Carapa guianensis seeds oil and the sustainable use of its by-products

Current Research in Toxicology, Journal Year: 2023, Volume and Issue: 4, P. 100104 - 100104

Published: Jan. 1, 2023

Carapa guianensis (Andiroba, Meliaceae) is considered a multipurpose tree. In Brazil, Indigenous people have used it as insect repellent and in the treatment of various diseases. Most biological activities popular uses are attributed to limonoids, which highly oxygenated tetranortriterpenoids. More than 300 limonoids been described Meliaceae family. Limonoids from Andiroba oil shown high anti-inflammatory anti-allergic vivo, by inhibiting platelet activating factors many inflammatory mediators such IL-5, IL-1β TNF-α. It also reduced T lymphocytes, eosinophils mast cells. corroboration with wide use oil, no significant cytotoxicity or genotoxicity vivo was reported. This promotes apoptosis gastric cancer cell line (ACP02) at concentrations, without showing mutagenic effects, suggested increase body's nonspecific resistance adaptive capacity stressors, exhibit some antioxidant activity, protect against oxidative DNA damages. Recently, new methodologies toxicological assays applied. They include chemico, vitro, silico ex procedures, take place substitute laboratory animals. by-products sustainable production processes fertilizers soil conditioners, raw material for soap production, biodegradable surfactants an alternative natural source polymer order reduce environmental impacts. review reinforces relevance highlights its ability add value minimize possible risks health Amazonian population.

Language: Английский

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Integrative computational approaches for discovery and evaluation of lead compound for drug design

Frontiers in Drug Discovery, Journal Year: 2024, Volume and Issue: 4

Published: April 5, 2024

In the drug discovery and development, identification of leadcompoundsplaysa crucial role in quest for novel therapeutic agents. Leadcompounds are initial molecules that show promising pharmacological activity againsta specific target serve as foundation development. Integrativecomputational approaches have emerged powerful tools expediting this complex andresource-intensive process. They enable efficient screening vast chemical librariesand rational design potential candidates, significantly accelerating drugdiscoverypipeline. This review paper explores multi-layered landscape integrative computationalmethodologies employed lead compound evaluation. These include various techniques, including molecular modelling, cheminformatics, structure-based (SBDD), high-throughput screening, dynamics simulations, ADMET (absorption, distribution, metabolism, excretion, toxicity) prediction, anddrug-target interaction analysis. By revealing critical ofintegrative computational methods, highlights their to transformdrug into a more efficient, cost-effective, target-focused endeavour, ultimately paving way development innovative agents addressa multitude medical challenges.

Language: Английский

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Phytochemical-based therapeutics from traditional eastern medicine: analgesic effects and ion channel modulation

Frontiers in Pain Research, Journal Year: 2025, Volume and Issue: 6

Published: Jan. 31, 2025

Pain management remains a major challenge in the healthcare system. While synthetic analgesics are widely used for pain management, their effectiveness managing chronic is often limited due to low efficacy or side effects. Thus, there growing interest exploring alternative relief methods, particularly using medicinal plants from traditional Eastern medicine and phytochemicals. Previous studies have demonstrated modulatory effects of various phytochemicals derived herbal on pain-related ion channels, such as voltage-gated sodium channels (Nav), calcium (Ca2+), transient receptor potential (TRP) channels. Since these integral transmission modulation signals, ability specific activate inhibit presents promising avenue development novel analgesics. The goal this review merge insights with channel research highlight natural compounds safe effective management. In regard, we summarize discovery characterization pain-relieving medicine, discuss mechanisms action mimic enhance conventional through modulation.

Language: Английский

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Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations

Journal of Biological Engineering, Journal Year: 2023, Volume and Issue: 17(1)

Published: April 18, 2023

The porcine epidemic diarrhea virus (PEDV) represents a major health issue for piglets worldwide and does significant damage to the pork industry. Thus, new therapeutic approaches are urgently needed manage PEDV infections. Due current lack of reliable remedy, this present study aims identify novel compounds that inhibit 3CL protease involved in replication pathogenesis. To potent antiviral against protease, virtual screening natural (n = 97,999) was conducted. top 10 were selected based on lowest binding energy protein-ligand interaction analyzed. Further, five demonstrated strong affinity subjected drug-likeness analysis using ADMET prediction, which followed by molecular dynamics simulations (500 ns), free landscape, calculations MM-PBSA method. Based these parameters, four putative lead (ZINC38167083, ZINC09517223, ZINC04339983, ZINC09517238) identified represent potentially effective inhibitors protease. Therefore, can be utilized development drugs PEDV. However, requires further validation through vitro vivo studies.

Language: Английский

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Therapeutics to Treat Psychiatric and Neurological Disorders: A Promising Perspective from Algerian Traditional Medicine

Plants, Journal Year: 2023, Volume and Issue: 12(22), P. 3860 - 3860

Published: Nov. 15, 2023

Ancient people sought out drugs in nature to prevent, cure, and treat their diseases, including mental illnesses. Plants were primary source for meeting healthcare needs. In Algeria, folk medicine remains a fundamental part of the local intangible knowledge. This study aims conduct comprehensive ethnomedicinal investigation documentation medicinal plants different plant formulations traditionally used Algeria treatment pain, psychiatric, neurological disorders. It also intends improve current knowledge Algerian medicine. Several scientific databases accomplish this work. Based on investigation, we identified 82 species belonging 69 genera spanning 38 distinct botanical families as remedies various psychological conditions. Their traditional uses methods preparation, along with phytochemical composition, main bioactive constituents, toxicity noted. Therefore, review provides new resource information management which can be useful not only conservation knowledge, but conducting future pharmacological studies.

Language: Английский

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Investigating Multi-Target Antiviral Compounds by Screening of Phytochemicals From Neem (Azadirachta indica) Against PRRSV: A Vetinformatics Approach

Frontiers in Veterinary Science, Journal Year: 2022, Volume and Issue: 9

Published: June 16, 2022

Porcine reproductive and respiratory syndrome virus (PRRSV) is a global health problem for pigs. PRRSV highly destructive responsible significant losses to the swine industry. Vaccines are available but incapable of providing adequate long-term protection. As result, effective safe strategies urgently needed combat virus. The scavenger receptor cysteine-rich domain 5 (SRCR5) in porcine CD163, non-structural protein 4 (Nsp4), Nsp10 known play roles infection disease development. Therefore, we targeted these proteins identify multi-target antiviral compounds. To potent inhibitors, molecular docking neem phytochemicals was conducted; three compounds [7-deacetyl-7-oxogedunin (CID:1886), Kulactone (CID:15560423), Nimocin (CASID:104522-76-1)] were selected based on lowest binding energy inhibitory nature. efficacy safety revealed through pharmacokinetics analysis toxicity assessment. Moreover, 100 ns dynamics (MD) simulation performed evaluate stability dynamic behavior target their docked complexes with Besides, mechanics Poisson–Boltzmann surface area method used estimate free each protein-ligand complex obtained from MD simulations validate affinities proteins. Based our analysis, concluded that identified can be utilized as lead development natural drugs against PRRSV. If further validated clinical studies, individually or combination

Language: Английский

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A Review on Deep Learning-driven Drug Discovery: Strategies, Tools and Applications

Current Pharmaceutical Design, Journal Year: 2023, Volume and Issue: 29(13), P. 1013 - 1025

Published: April 1, 2023

Abstract: It takes an average of 10-15 years to uncover and develop a new drug, the process is incredibly time-consuming, expensive, difficult, ineffective. In recent dramatic changes in field artificial intelligence (AI) have helped overcome challenges drug discovery pipeline. Artificial has taken root various pharmaceutical sectors, from lead compound identification clinical trials. Deep learning (DL) component that excelled many fields research over past decades. Its numerous applications realms science technology, especially biomedicine bioinformatics, are witnessed deep significantly accelerate years, their usefulness exceeded expectations shown good promise tackling range issues with discovery. holds great potential for development since it allows sophisticated image interpretation, molecular structure function prediction, automated creation novel chemical entities specific features. discovery, can be incorporated at all stages like targets, prognostic biomarkers, designing development, synergism antagonism etc. This review summarizes approaches generative models tools synergy precision medicine.

Language: Английский

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Medicinal plants and trees: methods of extraction and isolation of bioactive compounds with emphasis on some selected African medicinal plants

Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 233 - 253

Published: Jan. 1, 2025

Language: Английский

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Vetinformatics Approaches in Veterinary Medicine

Published: Jan. 1, 2025

Language: Английский

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Unveiling the Cytotoxic and NO Inhibitory Potential of Heliotropium dolosum Extracts from Türkiye: A First Insight Into Its Phenolic Profile

Plant Foods for Human Nutrition, Journal Year: 2025, Volume and Issue: 80(1)

Published: March 1, 2025

Heliotropium dolosum (Boraginaceae) is traditionally used for its choleretic, antipyretic, and cicatrizing properties. Despite some reports on traditional uses, this species' cytotoxic nitric oxide (NO) inhibitory potential polyphenolic compounds have not been previously investigated. This study aims to evaluate the antioxidant, cytotoxic, NO activities of H. extracts identify that could be contributing these effects. The antioxidant activity (ethanol, methanol, chloroform, water) was assessed using six in vitro models. Total phenolics, flavonoids, saponins were quantified via colorimetric assays, while phenolic identified HPLC. Cytotoxicity evaluated through brine shrimp lethality cancer cell measured LPS-induced cells. methanol extract displayed highest activity, with major as caffeic acid, 2,5-dihydroxybenzoic ellagic acid 12.307, 5.710 5.061 mg/g, respectively. It showed notable cytotoxicity (LC₅₀ = 18.1 µg/mL) concentration-dependent effects inhibition observed HCC78 cells (15.56 µM nitrite). demonstrates a wild plant source bioactive properties, highlighting promise functional food development nutraceutical applications.

Language: Английский

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