In silico and pharmacokinetic assessment of echinocystic acid effectiveness in Alzheimer's disease like pathology.

Aim: Alzheimer's disease causes dementia which impairs the cognitive domains. Methodology: The pharmacokinetic characteristics and biological activity of echinocystic acid are predicted in this work using in silico or computational approaches, including pkCSM, Swiss ADME, OSIRIS® property explorer, PASS online web resource and MOLINSPIRATION® software. Results & discussion: The compound has lipid metabolism regulating property as major role in decreasing the progression of Alzheimer's disease and it has no major side effects and ADR. The drug also has anti-inflammatory properties which can help in regulating the innate immunity that plays a major role in Alzheimer's disease. Conclusion: From the computational screening, we infer that, echinocystic acid can regulate memory loss, cognitive disability and also slow down the progression of Alzheimer's disease-like pathology.

Alzheimer's disease (AD) is a neurodegenerative disease that is characterized by ß-amyloid (Aß) plaque deposition and neurofibrillary tangles of hyperphosphorylated tau. There is no treatment to completely cure AD and dementia but the progression of the disease can be slowed down and the major symptoms can be treated. Various online servers and web resources were employed in this study. The use of online and offline tools for the prediction and evaluation of the various drug properties and parameters have led to evidential conclusion of the study. The calculated binding affinities for all of the designed compounds range from -1.5 to -6.0 kcal/mol-1, while few receptors showed positive binding affinity indicating less binding with receptor. From the in silico study performed we infer that echinocystic acid can regulate memory loss, cognitive disability and slow down the progression of Alzheimer's disease like pathology.

Computational investigation of four isoquinoline alkaloids against polycystic ovarian syndrome.

Hyperandrogenism, insulin resistance, and estrogen dominance are the prime defining traits of women with polycystic ovarian syndrome which disrupts hormonal, adrenal, or ovarian functions resulting in impaired folliculogenesis and excess androgen production. The purpose of this study is to identify an appropriate bioactive antagonistic ligand from isoquinoline alkaloids [palmatine (PAL), jatrorrhizine (JAT), magnoflorine (MAG) and berberine (BBR)] from stems of Tinospora cordifolia. Phytocomponents inhibit/prevent androgenic, estrogenic, and steroidogenic receptors, insulin binding, and resultant hyperandrogenism. Intending to develop new inhibitors for human androgen receptor (1E3G), insulin receptor (3EKK), estrogen receptor beta (1U3S), and human steroidogenic cytochromeP450 17A1 (6WR0), here we report the docking studies by employing a flexible ligand docking approach using AutodockVina 4.2.6. ADMET screened swissADME and toxicological predictions to identify novel and potent inhibitors against PCOS. Binding affinity was obtained using Schrodinger. Two ligands, mainly BER (-8.23) and PAL (-6.71) showed the best docking score against androgen receptors. A molecular docking study reveals that compounds BBR and PAL were found to be tight binder at the active site of IE3G. Molecular dynamics results suggest that BBR and PAL showed good binding stability of active site residues. The present study corroborates the molecular dynamics of the compound BBR and PAL, potent Inhibitors of IE3G, having therapeutic potential for PCOS. We project that this study's findings will be helpful in drug development efforts targeting PCOS. Hence isoquinoline alkaloids (BER& PAL) have potential roles against androgen receptors, and in specific PCOS, scientific evaluation has been put forth based on virtual screening.Communicated by Ramaswamy H. Sarma.

Unleashing light's healing power: an overview of photobiomodulation for Alzheimer's treatment.

Aim: Photobiomodulation involves the use of low-level light therapy or near-infrared light therapy found to be useful in the treatment of a wide range of neurological diseases. Objective: The aim is to review the mechanism and clinical applications of photobiomodulation therapy (PBMT) in managing Alzheimer's disease. Methods: To ensure that the consensus statement accurately reflects both the experts' viewpoint and the most recent developments in the field, the expert opinions were recorded and thoroughly reviewed. Results: PBMT elicits reduction of beta-amyloid plaque, restoration of mitochondrial function, anti-inflammatory and antioxidant properties with a stimulation in ATP synthesis. Conclusion: The PBMT could be helpful in patients non-responsive to traditional pharmacological therapy providing significant aid in the management of Alzheimer's disease when introduced into the medical field.

Alzheimer's disease (AD) is an incurable progressive neurodegenerative disease clinically manifested with a decline in cognitive function. To ensure that the consensus statement accurately reflects both the experts' viewpoint and the most recent developments in the field, the expert opinions were recorded and thoroughly reviewed. PBMT elicits various mechanisms such as reduction of beta-amyloid plaque, Restoration of mitochondrial function and maintenance the homeostasis, and anti-inflammatory and antioxidant properties with a stimulation in ATP synthesis. The PBMT could be helpful in patients who are non-responsive to conventional pharmacological therapy. This therapy might provide significant aid in the management of AD when introduced into the medical field. However, it requires various intensive research to be conducted for further conclusion.

Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence.

Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, five of which were synthesized, and their inhibitory effects against Mtb were studied. The discovery of new powerful inhibitors with IC50 values in the sub-micro molar range resulted from the development of structure-activity relationships (SAR). The goal of the molecular modelling studies was to uncover the most important structural criteria underpinning the binding affinity and selectivity of this class of inhibitors as possible anti-TB drugs. Because of their great efficacy and selectivity, our developed nitro and benzyloxy substituted Chalcones compounds appear to be promising anti-TB therapies.Communicated by Ramaswamy H. Sarma.

Phytochemical Studies, Antioxidant Potential, and Identification of Bioactive Compounds Using GC-MS of the Ethanolic Extract of Luffa cylindrica (L.) Fruit.

Luffa cylindrica (L.) is a medicinal plant associated with Cucurbitaceae family which is also known as loofah/sponge gourd, comprising a series of phytochemicals such as chlorophylls, carotenoids, oleanolic acid, saponin, and triterpenoids. The study was carried out to investigate and characterize the bioactive components of ethanolic extract of L. cylindrica. Whole fruit of L. cylindrica was collected, shade dried, pulverized, and extracted successively with ethanol by Soxhlet percolation technique. The crude extracts were later exposed to gas chromatography-mass spectrometry analysis. The profile of the extracts was analyzed for a wide range of secondary metabolites and characterized spectroscopically. A total of 18 components were identified in the ethanolic extract respectively. Prevailing pharmacologically active compounds benzaldehyde, 2-hydroxy-4-methyl-, 4-acetoxy-2-azetidinone, N-decanoic acid, oxirane,2-butyl-3-methyl-, cis, and 3,4-furandiol, tetrahydro-, cis- were present. The extracted compounds were articulated by comparing their retention time and peak area besides the interpretation of mass spectra. Thus, the current study reveals the presence of promising, bioactive components which in turn provides a strength to explore biological activity. In silico molecular docking could be performed for Alzheimer receptors and studied for its activity. Nevertheless, additional studies are required to carry out its bioactivity exploration and toxicity profile.