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21 - 23 of 23 results
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Computational Studies in Dermo-cosmetics: In silico Discovery of Therapeutic Agents Targeting a Variety of Proteins for Skin Diseases
Authors: Lamiae El Bouamri, Mohammed Bouachrine and Samir ChtitaAvailable online: 09 October 2024More LessHealthy skin is essential for balanced health. Currently, skin diseases are considered a major global health issue, impacting individuals of all ages. Skin conditions can vary broadly, ranging from common issues like acne and eczema to more serious diseases such as psoriasis, melanoma, and other types of skin cancer. In recent years, computational methods have appeared as powerful tools for explaining the lurking mechanisms of skin diseases and the advancement of the discovery regarding updated therapeutics. This review spotlights the notable researches that have been performed in using computational approaches such as virtual screening, molecular modelling, and molecular dynamics simulations to discover potential treatments for dermatological conditions such as eczema, psoriasis, acne vulgaris, skin cancer, and tyrosinase-related disorders. Moreover, using in silico methods, researchers have explored the molecular interactions between cosmetic actives and skin targets, providing insights into the binding affinities, stability, and efficacy of these compounds. This computational exploration allows the identification of potential off-target effects and toxicity profiles, ensuring that only the most promising candidates proceed to clinical testing. In addition, the use of molecular dynamics simulations helps to understand conformational changes and interaction dynamics over time, further refining the selection of effective cosmetic actives. Overall, the integration of computational chemistry into dermo-cosmetic research has immense potential to accelerate the discovery and development of innovative treatments to improve skin health and address dermatological concerns.
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Identification of Novel Tyrosinase Inhibitors with Nanomolar Potency Using Virtual Screening Approaches
Authors: Guohong Liu, Shihao Liu, Tegexibaiyin Wang and Xiaofang LiAvailable online: 02 October 2024More LessIntroductionHyperpigmentation disorders are caused by excess production of the pigment melanin, catalyzed by the enzyme tyrosinase. Novel tyrosinase inhibitors are needed as therapeutic agents to treat these conditions.
MethodTo discover new inhibitors, we performed a virtual screening of the ZINC20 library containing 1.4 billion compounds. An initial filter for drug-likeness, ADMET properties, and synthetic accessibility reduced the library to 10,217 hits. Quantitative structure-activity relationship (QSAR) modeling of this subset predicted nanomolar inhibitory potency for several chemical scaffolds. Comparative molecular docking studies and rigorous binding energy calculations further prioritized four cysteine-containing dipeptide compounds based on predicted strong binding affinity and mode to tyrosinase.
ResultsMicrosecond-long molecular dynamics simulations provided additional atomistic insights into the stability of inhibitor-enzyme binding interactions. This integrated computational workflow effectively sampled an extremely large chemical space to discover four novel tyrosinase inhibitors with half-maximal inhibitory concentration values below 10 nM.
ConclusionOverall, this demonstrates the power of virtual screening and multi-faceted computational techniques to accelerate the discovery of potent bioactive ligands from massive compound libraries by efficiently sampling chemical space.
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Protective Effects of Chitosan-Loaded Pomegranate Peel Extract Nanoparticles on Infertility in Diabetic Male Rats
Available online: 22 August 2024More LessBackgroundDiabetes Mellitus (DM) is known to have an impact on the health of the male reproductive system. It is linked to low sperm quality, increased oxidative stress, and an increased generation of reactive oxygen species in the seminal fluid. Pomegranate extract has phenolic compounds and significant protective properties against oxidative stress, male sex hormone disruptions, and sperm abnormalities.
ObjectiveThe current study aimed to evaluate the effectiveness of Pomegranate Peel Extract Nanoparticles (PPENPs) on male fertility in diabetic rats.
MethodsDM was induced in rats by intraperitoneal injection of streptozotocin (60 mg/kg). Twenty-four rats were divided into four groups, 6 rats in each group: control, DM, DM+empty NPs (60 mg/kg, orally), and DM+PPENPs (60 mg/kg, orally).
ResultsAdministration of PPENPs increased the levels of insulin, FSH, LH, testosterone, catalase, glutathione reduced, and semen fructose. PPENPs also improved sperm quality, as seen by improvements in sperm morphology, motility, count, and the ability of metabolically active spermatozoa to convert blue resazurin dye to pink resorufin. However, PPENPs decreased levels of glucose, malonaldehyde, nitric oxide, and sperm abnormalities. Also, histological investigation of the PPENPs showed improvement in testis tissue architecture and increased the diameter size of seminiferous tubules and germinative layer thickness.
ConclusionOur investigation proved that the treatment of PPENPs has a protective effect on the reproductive system of male diabetic rats, improving fertility parameters, healthy sperm profiles, and the antioxidant system.
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