Chemistry (General)
A Review on Functional Gastrointestinal Disorders: Irritable Bowel Syndrome and its Association with Obesity
Worldwide Functional Gastrointestinal Disorders (FGIDs) are common although their prevalence varies among cultures ethnic groups and geographic regions. FGIDs now referred to as Disorders of Gut-Brain Interactions (DGBIs) encompass a variety of chronic or recurrent gastrointestinal symptoms that are not related to structural or morphological abnormalities. Irritable Bowel Syndrome (IBS) and Functional Dyspepsia are two of the most common examples of FGIDs. According to the Rome IV criteria established in 2016 these disorders are classified based on specific diagnostic guidelines. The Rome Foundation is expected to launch the updated Rome V criteria in 2026. IBS is one of the most common types of FGID. The causes of IBS include a range of factors such as dietary habits psychological influences and genetic predispositions. The role of neurotransmitters such as serotonin norepinephrine histamine dopamine and gamma-aminobutyric acid (GABA) has been identified in the development of IBS. Due to gender differences it is anticipated that the symptoms and treatment approaches for men and women with IBS may vary. Studies have shown that IBS is more frequent in women than in men. Various treatment strategies are used for the management of IBS including medications (such as laxatives antidepressants and analgesics) lifestyle modifications and herbal approaches. Increasing emphasis is being placed on plant-based products and probiotics. Management often differs from one individual to another; a treatment that works for one person may not be effective for another. Different studies have suggested an association between obesity and FGIDs particularly IBS. Some research indicates that obesity could exacerbate the inflammatory processes associated with IBS while other studies suggest a bidirectional link between IBS and obesity. Common pathophysiological features found in both obesity and IBS include alterations in the gut microbiome changes in intestinal permeability visceral hypersensitivity and low-grade inflammation.
Dodecanoyl-L-tryptophan: A Novel Natural Antibiotic Isolated from Mesophotic Sponge-associated Salinicola sp. LHM and its Biological Function
Sponge-associated microbiota plays a crucial role in maintaining host health by providing chemical defense through the synthesis of diverse secondary metabolites. However research on these secondary metabolites is still in its early stages.
The present study aimed to investigate new natural antibiotics from mesophotic sponge symbiotic microbiota and explore its in vitro antibacterial activity and preliminary biological function.
Bacteria strain Salinicola sp. LHM was isolated from sponge L. birotulata L26 and identified based on the 16S rRNA gene analysis. Subsequently the strain was fermented using a liquid M9 medium and screened for antibiotics with an antibacterial guiding assay. Extensive chromatographic methods were introduced to isolate the target compound and its chemical structure was elucidated by spectroscopic analysis (LC-MS NMR). The minimum inhibitory concentration (MIC) and cytotoxicity experiments evaluated the isolated compound's biological activity. Furthermore scanning electron microscopy (SEM) transmission electron microscopy (TEM) and quartz crystal microbalance with dissipation (QCM-D) were used to study the bactericidal mechanism of DLT. Finally the preliminary biological function was explored by performing the cell-feeding experiment.
We successfully identified one novel natural antibiotic dodecanoyl-L-tryptophan (DLT) in Salinicola sp. LHM isolated from mesophotic sponge Lotrochota birotulata L26. DLT exhibited potent antibacterial activity against the Bacillus subtilis and Staphylococcus aureus with MIC values of 32 μM and 16 μM respectively. The bactericidal tests showed that DLT broke the cell membrane to cause cell death by leaking the cell's inner content. Furthermore the cell-feeding experiment proved that DLT producer- Salinicola sp. LHM could feed on the inner content of death cells. In addition DLT also exhibited cytotoxicity against bronchial epithelial cells BEAS-2B with an EC50 value of 150 μM indicating a favorable selectivity profile.
This research identified one novel natural antibiotic DLT and provided initial insights into the chemical defense exerted by Salinicola sp. LHM with its secondary metabolite DLT.
Natural Product Interventions in Peripheral Diabetic Neuropathy: A Multi-target Approach
Peripheral diabetic neuropathy (PDN) is a well-known impediment of diabetes mellitus. That is one of the common kinds of neuropathy categorized by reduced neuronal function in the minor limbs including excruciating neurological pain. A medical examination is used to subclassify asymmetric and symmetric neuropathy. Diabetes is associated with several pathways one of which is the activation of the polyol route the production of oxidative stress poly ADP-ribose polymerase the formation of advanced glycation outputs and the pathways of hexosamine. Although there are a few symptomatic and supportive treatments in use like antiarrhythmics tricyclic medications aldose reductase opioid analgesics protein kinase C inhibitors and incretin the results are unimpressive. To bridge this space herbal product-based treatment can be a very successful replacement. This narrative review tries to understand the research currently accessible on the function of different biological entities in the treatment of PDN. These chemicals are essential for lowering aldose reductase activity oxidative-nitrosative stress and neuronal death. They improve axonal regeneration nerve transmission velocity as well as antioxidant molecules while controlling glucose and HbA1c%. (Malondialdehyde catalase superoxide dismutase). They are renowned for their ability to reduce heat and mechanical hyperalgesia as well as tactile allodynia. Thus these substances need to have their animal study and clinical efficiency assessed. Natural compounds may be auspicious participants in the fight against PDN that provide a glimpse of optimism to those in need.
Unveiling the Underlying Mechanisms Related to the Biological Activities of Cynometra cauliflora
Cynometra cauliflora Linn. (C. cauliflora) a member of the Fabaceae family within the Cynometra genus is an underrated medicinal plant in Malaysia. It features frog-like fruits and is known locally as Namnam. The plant grows in tropical regions and is used in the traditional treatment of various medical conditions. Previous studies have revealed a broad range of its pharmacological benefits including antioxidant anti-inflammatory anti-diabetic anti-lipase anti-diarrheal cytotoxic anti-microbial and anti-cholinesterase properties. The active constituents identified in C. cauliflora are thought to contribute to its diverse range of biological activities. Research shows that different parts of C. cauliflora contain phenolic compounds tannins saponins and flavonoids. The leaves and bark also have cardiac glycosides while the fruit is rich in flavonoids triterpenoids saponins and tannins. Furthermore ethanol extracts of its leaves were found to contain vitamin C and its major constituent vitexin. In this review the biological activities of C. cauliflora are explored and reviewed through various literature sources aiming to highlight the mechanisms and compounds that underlie its potential as a source for natural therapies.
Carnosic Acid and its Pharmacological Activities: An Updated Review
Carnosic acid (CA) a polyphenolic diterpene naturally found in Rosmarinus officinalis has demonstrated a wide range of pharmacological activities according to scientific research making it a key candidate for new therapeutic product development. The aim of this manuscript is to present an updated review of the literature on the latest research findings about carnosic acid emphasizing its most relevant biological functions. Accordingly this work highlights the main reported pharmacological activities such as antioxidant antidiabetic anti-inflammatory antimicrobial antiobesity anticancer and neuroprotective properties. We conducted a systematic search of bibliographic databases for peer-reviewed literature based on a specific review question utilizing scientific databases including PubMed Scopus Science Direct and Google Scholar published since 1990. Numerous studies have highlighted the extensive therapeutic applications of carnosic acid. Among others carnosic acid was found to have antioxidant antidiabetic anti-inflammatory antimicrobial antiobesity anticancer and neuroprotective activities. Further carnosic acid displayed low toxicity levels and few side effects. CA shows great promise as a therapeutic agent in the prevention and treatment of many diseases such as numerous cancers infectious diseases and newly emerging illnesses like Alzheimer’s and Parkinson’s diseases. In recent times there has been a significant push to improve PBMs proposing their application as natural drugs for several pathological conditions with a focus on their anti-inflammatory and antioxidant capabilities. Carnosic acid exhibits antidiabetic antimicrobial antiobesity and neuroprotective effects as well as antitumor anti-infectious CNS and endocrine system activities. However further research on its precise pharmacological mechanisms is required before it can be reliably used to treat human diseases.
Phytochemical Screening of Genus Primula Species Growing in Georgia and Study of their Antioxidant and Anti-inflammatory Potentials
In traditional medicine species of the genus Primula L. are used to treat various health conditions such as eye disorders respiratory infections headaches epilepsy insomnia as expectorants and to promote wound healing.
The goal of this article was to evaluate the antioxidant and anti-inflammatory activities of three species from genus Primula L. growing in Georgia: Primula macrocalyx Primula woronowii and Primula saguramica.
Initially fractions containing both aerial and underground parts were air-dried ground and extracted with 80% ethanol. The extract was then concentrated by condensation and further dried through freeze-drying. Subsequently additional chromatographic separations were carried out on Diaion HP-20 using solvents such as water methanol (50% and 100%) and 100% ethyl acetate to isolate the desired fractions. To identify flavonoids and triterpene glycosides the study employed thin-layer chromatography (TLC) alongside preliminary phytochemical tests. The antioxidant activity of these species was estimated in vitro by cell-free systems using ABTS and DPPH assays. The extracts' anti-inflammatory properties were evaluated using an ex-vivo cell system that isolated neutrophils. The study examined the extracts' impact on reactive oxygen species (ROS) production in neutrophils stimulated with PMA as well as their effect on the catalytic activity of myeloperoxidase (MPO) a marker of inflammation in neutrophils.
Flavonoids and triterpene glycosides were primarily identified in the 50% and 100% methanol (MeOH) fractions of Primula species through TLC and preliminary phytochemical tests. For each experiment gallic acid and quercetin served as standards at a concentration of 1 mg/ml while the tested samples were prepared at concentrations of 5 mg/ml. Based on the IC50 findings P. w 3 exhibits the most potent antioxidant and anti-inflammatory properties as evidenced by the following indicators: ABTS - IC50=8.51 ± 0.18; DPPH - IC50=34.57 ± 0.47; PMN - IC50=0.68 ± 0.04; SIEFED - IC50=1.49 ± 0.7; and classical IC50=1.89 ± 0.01.
Among the tested fractions only the fraction of the 3 species prepared in MeOH (50%) showed the best dose-dependent antioxidant and anti-inflammatory activities especially P.w 3 which is probably related to the high flavonoid content found in this species.
Milestones in the Technology of Modified Starch in Pharmaceutical Formulation
Carbohydrates the most prevalent class of organic substances in living systems play a variety of important roles such as in the creation of energy the construction of biological structures and the synthesis of paper and food. More advanced uses of modified starch have been introduced over the past millennium demonstrating that modified starches are promising excipients in drug delivery an area in which their role and range of utility continuously increase. Technological advancements in the pharmaceutical field have led to the development of new and highly stable molecules with enhanced properties for novel drug delivery systems. Innovative starches from various sources present exclusive support in the development of novel dosage forms.
The Influence of Some Environmental Factors on Temporary Degradation of Organic Components of Paper Pulp and Writing Compositions
Paper sheet materials and written compositions are complex multi-component mixtures including dyes solvents and resins preservatives and antioxidants i.e. complex organic mixtures that change over time. Technical examination of materials and documents is in demand in the judicial and archival industry. Determining the actual date of appearance of a particular inscription on a sheet of paper is one of the most important and complex expert tasks. The task is divided into two components: analysis of the processes of temporary degradation of paper pulp and processes of temporary degradation of organic writing materials.
Natural Bioactives and their Nano-formulations for Management of Acne Vulgaris: A Comprehensive Review
Managing acne presents a multifaceted challenge for teenagers impacting their physical appearance and emotional well-being. The multifactorial nature of acne which involves hyperactive oil glands follicular hyperkeratinization bacterial activity and inflammation emphasizes the importance of effective treatment strategies. This review provides a comprehensive overview of the role of natural bio-actives and their Nano-formulations in addressing acne. Additionally this review highlights numerous anti-acne formulations composed of natural components and the methods used to formulate Nano-formulations with anti-acne properties. Potential mechanisms of action for natural elements used in Nano-formulations such as aloe Vera green tea extract grape extract cucumber extract lavender essential oil and tea tree oil are explored. These natural components contain phytoconstituents that play key roles in skin repair and the treatment of several skin conditions such as acne aging UV-induced skin damage surgical wounds psoriasis and eczema. Furthermore the review discusses patents filed for acne treatment using natural components and addresses challenges in formulating anti-acne products such as quality availability cost and method validations.
Phytochemical Profiling of Aquilaria malaccensis Lam. Essential Oils and their Antiproliferative Potential against HeLa Human Cervical Cancer Cells
Aquilaria malaccensis Lam. is one of the very few lign-aloes trees that can produce highly valuable resin-impregnated heartwood commonly known as agarwood.
This study aimed to determine the chemical profile of A. malaccensis essential oil and describe its antiproliferative effects against the HeLa cervical cancer cell line.
The essential oils hydro-distilled from agarwood were characterised using GC−MS with the aid of spectral deconvolution. The antiproliferative effects were evaluated via the MTT assay.
A total of 143 metabolites were tentatively identified in two different grades of essential oils which accounted for 56.80% and 78.19% of the total ion counts respectively. These metabolites were distributed over the chemical families of monoterpenes sesquiterpenes cyclic hydrocarbons and others. The essential oils exhibited antiproliferative activities with IC50 values of 79.42 and 128.77 µg/mL respectively.
The results have suggested the chemical differences in secondary compounds to be the main factor contributing to the decrease in cell viability. Further investigations are warranted to understand its mechanisms of action and its potential use in cervical cancer treatment.
New Therapeutic Targets for Cynodon Dactylon in Atherosclerosis: Attenuation of TMAO Generation and Down-regulation of TLR-4 in Rats
Atherosclerosis (AS) is a chronic disease with worldwide incidence. The current study was conducted to highlight the molecular pathogenesis of AS and equally effectiveness of cynodon dactylon–(tm)s ethanolic extract (CDE) on the AS-induced injuries.
Atherosclerosis was induced experimentally in healthy male rats with a hypercholesterolemic diet (HCD) for 24 weeks. The HCD-received animals were either treated with normal saline or various doses of CDE and/or atorvastatin. After 24 weeks of the treatment period the effects of HCD on lipid profile oxidative/nitrosative stress status inflammatory enzymes (LDH ALP and CK-MB) activities trimethylamine oxide (TMAO) concentration in serum along with the expression of TLR-4 (qPCR) and CD31 (Immunohistochemistry) in coronary and aorta were analyzed.
CDE was able to reduce the HCD-enhanced cholesterol and triglycerides. The HCD-elevated activities of LDH ALP and CK-MB were declined by CDE. The antioxidant potency of CDE was comparable with atorvastatin on HCD-induced oxidative/nitrosative stress. The serum concentration of TMAO was lowered (1.7-fold) by CDE in a dose-dependent manner while CD31 expression in the endothelial of coronary arterials and aorta in CDE and atorvastatin-received animals was remarkably increased. The up-regulated expression of TLR-4 (2.5-fold) at mRNA level was regulated significantly (p < 0.05) and returned to normal level by CDE treatment.
Results of the current study indicate that the up-regulation of TLR-4 as a main inflammatory gene and elevation of TMAO are involved in the pathophysiology of AS. Moreover the protective effects of CDE on AS may be attributed to its anti-inflammatory and hypolipidemic properties.
Neuroprotective Effect of Naturally Occurring Flavonoids
Flavonoids have a wide range of neuroprotective effects on the brain including the capacity to reduce neuroinflammation shield neurons from harm caused by neurotoxins and maybe improve memory learning and cognitive function. These functions are most likely a result of two similar mechanisms. Inhibiting neurotoxic substance-induced apoptosis and promoting synaptic plasticity and neuronal survival are achieved by first interacting with key protein and lipid kinase signaling pathways in the brain. Second they have positive effects on the vascular system that alter cerebrovascular blood flow and can result in angiogenesis neurogenesis and morphological alterations in neurons. Through these pathways eating foods high in flavonoids has the potential to avoid or delay age-related impairments in cognitive abilities as well as neurodegeneration. Due to the high level of interest in creating new pharmaceuticals that might improve the cognitive function of the brain Flavonoids could be important preparatory substances in the development of a new class of brain-improving drugs.
The Importance of Stem Cells in the Treatment of Neuropathic Pain
Many disorders including heart bone cancer liver and brain disease have been treated using stem cell therapy as a viable alternative. The somatosensory system is affected by a lesion which leads to neuropathic pain (NP) and just a relatively tiny fraction of patients now receive effective care from existing pharmacological medications. There have been studies to show the effectiveness of various stem cells in reducing or treating experimental neurological pain although these studies are uncommon in number. In this review we will summarize the preclinical and clinical research that has been conducted on the effectiveness of several stem cell types such as mesenchymal stem cells bone-derived stem cells and neural stem cells in reducing neurological pain in this study.
Evaluation of Safety and Efficacy of Cuprum metallicum in Zebrafish and Mouse Models as a Potential Drug Candidate for the Management of Seizures
In an alternative medicinal system Cuprum metallicum (CM) is used for the management of seizure-like conditions. However there is a lack of scientific evidence regarding its effect.
The present study aimed to evaluate the effect of CM against Pentylenetetrazole-induced seizures in zebrafish and mice.
Zebrafish were exposed to CM-6C CM-30C and valproic acid for 1 Hr then fish were exposed to pentylenetetrazole to record seizure score and locomotor pattern using ANY maze video tracking software. Mice were pretreated with CM-6C CM-30C and valproic acid for 10 days. After 30 min of the last dose pentylenetetrazole was administered intraperitoneally. Observations during the next 30 min were recorded to detect latency to first myoclonic jerk (FMJ) tonic-clonic seizures and the severity of seizure and survival protection after 24 Hrs.
PTZ exposure significantly decreased the latency from score-1 to score-5 which CM-6C and 30C significantly increased. Furthermore CM-6C and 30C normalized the locomotor activity affected by PTZ exposure. Among the animals treated with the CM-6C and 30C significantly increased latency to FMJ tonic-clonic seizures and survival protection compared to the PTZ group of Cuprum met.
The results of the study indicate that CM 6C and 30C have the potential to work against seizures as they attenuated the PTZ-induced seizures in Zebrafish and BALB/c mice. It could be presumed that CM-6C and 30C could be a beneficial alternative drug candidate for the treatment of epilepsy.
Integrative Analysis of the Impact of Prenatal Depression on the Newborn Intestinal Microbiota
More than 15% of women develop symptoms of depression during pregnancy which often affects the mental and physical development of the newborn by altering its intestinal microbiota. Previous studies revealed that the gut microbiota plays a crucial role in the maturation of systems involved in the gut-brain axis including the gastrointestinal system the immune system and the hypothalamic-pituitary-adrenal system axis.
This study aims to explore the cross-talk between the prenatal depression process and neonatal intestinal microbiota diversity. A total of 100 differentially expressed genes (DEGs) associated with prenatal depression were collected from various scientific publications and databases. Bioinformatics tools were used to analyze these DEGs. The STRING database. ToppGene database and DICE were employed for this integrative analysis.
The network generated by the STRING database identified six pivotal genes: TNF BDNF IL-6 NR3C1 IGF2 and POMC. These genes regulate response to endogenous hormones particularly cortisol secretion in newborns as well as inhibiting serotonin secretion. Moreover these genes are linked to major depressive disorder and other mental diseases contributing to maternal and neonatal gut microbiota dysbiosis. Analysis using ToppGene and DICE’s further validated the biological processes identified by String including the regulation of cellular cortisol secretion metabolic processes and serotonin inhibition.
The bioinformatics tools employed in this study allowed us to identify pivotal genes involved in prenatal depression their associated signaling pathways and their roles in modulating maternal and neonatal gut microbiota.
Formulation, Development and Evaluation of Effervescent Tablet of Green Tea (Camellia sinensis)
Camellia sinensis has an extensive variety of pharmacological properties including neuroprotection photo-aging resistance stress resistance antioxidant anti-tumour hypoglycemic antibacterial and antiviral effects tracing a good potential in addressing illness and preventing disease. Challenges with conventional dosage forms include patient incompatibility improper dosing the inclusion of microplastics etc.
The present work aims to deliver a novel formulation devoid of microplastics and with improved consumer compliance.
Wet granulation was used to formulate 500 mg Camellia sinensis effervescent tablets with improved effervescent time and rapid release. Citric acid and sodium bicarbonate's impacts on disintegration time and pH were examined using a factorial design. Pre-compression variables were assessed for the granule mixture. Post-compression criteria were employed to assess effervescent tablets. The optimum formulation was selected using a central composite response surface and assessment criteria.
The physicochemical characteristics of the developed formulations were significantly influenced by the independent factors. Low concentrations of sodium bicarbonate have positive impact on pH whereas high concentrations of sodium bicarbonate as well as citric acid enhance disintegration time. The design outcomes showed that the optimized effervescent tablets (F10) prepared with 697.5 mg and 448.38 mg of citric acid and sodium bicarbonate respectively had good physicochemical properties.
In compliance with present quality standards factorial design was efficiently utilized for the development of Camellia sinensis effervescent tablets. It was concluded that green tea effervescent tablet (F10) would function as a substitute for conventional green tea powder along with green tea bags as a means of administration.
Thiazolidine-4-one Analogues: Synthesis, In-Silico Molecular Modeling, and In-vivo Estimation for Anticonvulsant Potential
Epilepsy is a critically deep-rooted CNS disorder affecting above 50 million people all over the world. Thus a safe and effective treatment that proves its worth in this ailment is urgently needed. Thiazolidine-4-ones possess the molecules to be used as anticonvulsants. The thiazolidinedione is a cyclic analogue of thiosemicarbazides and thioureas as well as a (bio)isostere of hydantoin (imidazolidine-24-dione) which are recognized as novel anticonvulsant designs.
This study aimed to develop and evaluate a novel thiazolidine-4-one derivative by three-component condensation in one pot reaction method.
A novel thiazolidine-4-one derivative was formulated by three-component condensation. The selected OH (Alcohol) derivatives were found to be more potent; hence a molecular docking study against a selected target LGI1 LRR domain was performed. Various analytical tests like FTIR and H1 NMR were accomplished. The FTIR was used to validate the existence of multiple functional moieties like C-S O-H C=O C-N N=O C-NH C-O in the wave region from 3075 cm-1 – 1236 cm-1 and H1 NMR was employed to ascertain if the synthesized analogues had the complete set of protons. Then the anti-seizure activity of the selected compound was examined using PTZ models in mice at three successive doses i.e. 25 50 and 100mg/kg and compared with standard ethosuximide.
The docking simulations were initiated using PyMOL after the binding site was determined and the receptor and ligand were suitably prepared. It showed higher binding frequency in comparison to the standard marketed drug Ethosuximide. FTIR and H1 NMR spectroscopy were used to characterize the chemical components. Numerous functional groups including O-H (alcohol) C=O (ketones) N=O C-NH C-N C-S and C-O bending stretching were visible in the synthesized molecule accordingly. The synthesized compound was effective in inhibiting the convulsions at the concentration of 100 mg/kg.
The novel thiazolidine-4-one derivative showed promising activity and could be considered for further investigation and dosage form preparation.
Antidepressant Potential of Hispidulin Present in S. barbata D. Don: Mechanistic Insights through Neurochemical and Behavioral Assessments
This study aims to investigate the antidepressant properties of Hispidulin a flavonoid present in Scutellaria barbata D. Don. The selection of Hispidulin stems from its notable inhibitory activity against Xanthine Oxidase (XO) a parameter in the pathophysiology of depression.
Mice were subjected to a rigorous evaluation using a murine model of Chronic Unpredictable Mild Stress (CUMS) to induce depression for 21 days and antidepressant properties were rigorously assessed using the Tail Suspension Test (TST) Forced Swim Test (FST) and Open Field Test (OFT). Imipramine and fluoxetine were used as standard drugs. Additionally neurochemical analyses were conducted to quantify serotonin (5-HT) norepinephrine (NE) and dopamine (DA) levels in the cortex hippocampus and hypothalamus. Further mechanistic insights were sought through the estimation of monoamine oxidase (MAO) activity and assessment of antioxidant enzyme levels in the brain. Plasma nitrite and corticosterone levels were also measured to delineate the underlying mechanism of action.
Hispidulin demonstrated significant antidepressant effects as evidenced by reduced immobility time in TST and FST and increased exploratory behavior in OFT. Neurochemical analysis revealed restoration of 5-HT NE and DA levels in key brain regions. Furthermore Hispidulin modulated MAO activity and enhanced antioxidant enzyme levels in the brain. Plasma nitrite levels were elevated indicating enhanced nitric oxide synthesis while corticosterone levels were reduced.
Our findings indicate that Hispidulin exerts potent antidepressant effects potentially mediated through its influence on monoaminergic neurotransmitters MAO activity and antioxidant defenses. These results provide valuable mechanistic insights into the antidepressant action of Hispidulin supporting its potential therapeutic application in depressive disorders.
Identification of Phytoconstituents from Natural Product Database as SIRT2 Inhibitors for Potential Role in Alzheimer’s Disease: An In-Silico Screening
We aimed to conduct in silico screening of the potential phytoconstituent from a natural product database to find SIRT2 inhibitors.
Alzheimer's disease (AD) is the most prevalent type of dementia characterized by behavioral and mental symptoms as well as a progressive loss of cognitive ability. Since SIRT2 may be detrimental to neurological illnesses it is a prime target for research into SIRT2 inhibitors.
To identify the SIRT2 inhibitors and their role in AD.
We have utilized NPAtlas database and screened using pharmacophore-based virtual screening molecular docking and simulation. The Natural Products Atlas provides unrestricted access to various natural products derived from bacteria and fungi allowing researchers to investigate and visualize the extensive chemical diversity in the natural world.
From in silico screening data we have found phytoconstituents that could function as SIRT2 inhibitors. Six phytoconstituents were identified using pharmacophore-based virtual screening. According to molecular docking Kurasoin B outperformed the reference molecule regarding binding energy. Kurasoin B exhibited a binding affinity of -12.543 kcal/mol whereas the binding affinity of the reference molecule was -12.089 kcal/mol. The Kurasoin B complex with SIRT2 was determined to be stable throughout the simulation by performing MD simulation with an RMSD of 2.88 (Å) whereas the reference and free protein displayed RMSDs of 3.74 and 4.70 (Å) respectively.
In silico studies and data analysis suggest that Kurasoin B may be able to suppress the SIRT2 protein for managing AD.