Inhibiting brushite crystal growth: molecular docking exploration of phytoconstituents and their interaction with human serum albumin.

In our preliminary studies, the extract demonstrated inhibition of calcium phosphate (brushite) crystals. Human serum albumin (HSA) is known to act as a promoter of brushite crystal growth. Therefore, the present study aims to explore the molecular mechanisms involved in brushite crystal nephrolithiasis by conducting molecular docking of phytoconstituents from with HSA.

Network pharmacology analysis of to identify the therapeutic targets and molecular mechanisms involved in ameliorating hemorrhoids.

is an important plant used in the Ayurvedic system of medicine for the treatment of hemorrhoids or piles. Despite its clinical uses, its molecular mechanism, for ameliorating hemorrhoids is not yet explored. Hence, the present study evaluated the plausible molecular mechanisms of in the treatment of hemorrhoids using network pharmacology and other in silico analysis.

Rosmarinic acid and its derivative's duel as antitubercular agents: insights from computational prediction to functional response .

Tuberculosis is one of the most dreadful infectious diseases, afflicting global populations with anguish. With the emergence of multi-drug resistant strains of mycobacteria, the imperative for new anti-tuberculosis drugs has grown exponentially. Thus, the current study delves into evaluating the impact of and its active metabolites-namely, rosmarinic acid and its derivatives-against strains of (Mtb).

Olanzapine manipulates neuroactive signals and may onset metabolic disturbances.

Olanzapine is one of the most prescribed atypical antipsychotics to treat psychiatric illness and is associated with weight gain and metabolic disturbance. The present study investigated the olanzapine-regulated metabolic pathways using functional enrichent analysis including binding affinity with G-protein-coupled receptors (GPCRs). Proteins modulated by olanzapine were retrieved from SwissTargetPrediction, DIGEP-Pred, and BindingDB and then enriched in Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) to assess molecular function, biological process, and cellular components including Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways.

Dental delivery systems of antimicrobial drugs using chitosan, alginate, dextran, cellulose and other polysaccharides: A review.

Dental caries, periodontal disease, and endodontic disease are major public health concerns worldwide due to their impact on individuals' quality of life. The present problem of dental disorders is the removal of the infection caused by numerous microbes, particularly, bacteria (both aerobes and anaerobes). The most effective method for treating and managing dental diseases appears to be the use of antibiotics or other antimicrobials, which are incorporated in some drug delivery systems.

The Potential of Mur Enzymes as Targets for Antimicrobial Drug Discovery.

The extensive development in the strains of resistant bacteria is a potential hazard to public health worldwide. This necessitates the development of newer agents with the antibacterial property having new mechanisms of action. Mur enzymes catalyze the steps related to the biosynthesis of peptidoglycan, which constitutes a major part of the cell wall in bacteria.

The Abundant Phytocannabinoids in Rheumatoid Arthritis: Therapeutic Targets and Molecular Processes Identified Using Integrated Bioinformatics and Network Pharmacology.

The endocannabinoid system consists of several phytocannabinoids, cannabinoid receptors, and enzymes that aid in numerous steps necessary to manifest any pharmacological activity. It is well known that the endocannabinoid system inhibits the pathogenesis of the inflammatory and autoimmune disease rheumatoid arthritis (RA). To the best of our knowledge, no research has been done that explains the network-pharmacology-based anti-rheumatic processes by focusing on the endocannabinoid system.

Network pharmacology and molecular modelling study of for the prediction of the molecular mechanisms involved in the amelioration of nephrolithiasis.

In view of the ethno medicinal use of for the treatment of kidney stones; the present study aimed to elucidate the molecular mechanisms involved in the amelioration of nephrolithiasis through a network pharmacology approach. The phytoconstituents were queried in DIGEP-Pred to identify the regulated proteins. The modulated proteins were then enriched in the STRING to predict the protein-protein interactions and the probably regulated pathways were traced in the Kyoto Encyclopedia of Genes and Genomes.

Inhibitory activity of Lour. on calcium oxalate crystallisation through and studies.

The decoction of the whole plant of is used ethno medicinally by various tribes for the treatment of kidney stones and urinary problems. However, no scientific studies were carried out to delineate its influence on urinary stone formation and crystallisation. Hence, the present study is proposed to investigate the effect of the aqueous extract of extract on crystallisation of calcium oxalate.

Potential of histone deacetylase inhibitors in the control and regulation of prostate, breast and ovarian cancer.

Histone deacetylases (HDACs) are enzymes that play a role in chromatin remodeling and epigenetics. They belong to a specific category of enzymes that eliminate the acetyl part of the histones' -N-acetyl lysine, causing the histones to be wrapped compactly around DNA. Numerous biological processes rely on HDACs, including cell proliferation and differentiation, angiogenesis, metastasis, gene regulation, and transcription.

Fungal Endophytes: A Storehouse of Bioactive Compounds.

Fungal endophytes are the microbial adaptations that usually enter the plant tissues during their life cycle without harming the host plants. They are found everywhere on earth and generally depend on the hosts by developing various symbiotic relationships, like mutualism, hostility, and parasitism on rare occasions, leading to the growth and rise in the nutrient content of the hosts. Endophytes can develop tolerance in host organisms against the stresses induced by either living or non-living agents.

Assessment of the systemic toxicity of , an Ayurvedic medicated oil formulation after dermal exposure.

(LVT) is a medicated oil preparation used in the Ayurvedic system of medicine and applied topically for the treatment of painful musculoskeletal and inflammatory disorders. It contains some mildly poisonous phytoconstituents which may show untoward effects upon application. The present study evaluated the toxicity of LVT in the acute, subacute, and subchronic dermal toxicity study in Wistar rats.

Integration of System Biology Tools to Investigate Huperzine A as an Anti-Alzheimer Agent.

The present study aimed to investigate huperzine A as an anti-Alzheimer agent based on the principle that a single compound can regulate multiple proteins and associated pathways, using system biology tools. The simplified molecular-input line-entry system of huperzine A was retrieved from the PubChem database, and its targets were predicted using SwissTargetPrediction. These targets were matched with the proteins deposited in DisGeNET for Alzheimer disease and enriched in STRING to identify the probably regulated pathways, cellular components, biological processes, and molecular function.

Anti-mycobacterial Constituents from Medicinal Plants; A Review.

Effective treatment of tuberculosis has been hampered by the emergence of drug-resistant strains of Mycobacterium therapeutic facilities tuberculosis. With the global resurgence of tuberculosis with the development of multidrug-resistant cases, there is a call for the development of new drugs to combat these diseases. Throughout history, natural products have afforded a rich source of compounds that have found many applications in the fields of medicine, pharmacy and biology, and continued to play a significant role in the drug discovery and development process.

Nephroprotective potential of Anogeissus latifolia Roxb. (Dhava) against gentamicin-induced nephrotoxicity in rats.

Ethnopharmacological Relevance: Stem bark of Anogeissus latifolia Roxb. (Family: Combretaceae) is used traditionally and ethnomedicinally for correction of kidney disorders.

Aim Of The Study: The present study demonstrates the nephroprotective potential of stem bark of A.

Screening of JAK-STAT modulators from the antiviral plants of Indian traditional system of medicine with the potential to inhibit 2019 novel coronavirus using network pharmacology.

The majority of the bioactives under investigation were predicted to target TNF receptor-associated factor 5 in the Janus kinase/signal transducers and activators of the transcription pathway. Similarly, druglikeness prediction identified vitexilactone to possess the highest druglikeness score, i.e.

Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19.

The present study aimed to investigate the binding affinity of andrographolide and its derivative 14-deoxy-11,12-didehydroandrographolide with targets related to COVID-19 and their probable role in regulating multiple pathways in COVID-19 infection. SMILES of both compounds were retrieved from the PubChem database and predicted for probably regulated proteins. The predicted proteins were queried in STRING to evaluate the protein-protein interaction, and modulated pathways were identified concerning the KEGG database.

Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis.

Saikosaponins are major biologically active triterpenoids, usually as glucosides, isolated from Traditional Chinese Medicines (TCM) such as Bupleurum spp., Heteromorpha spp., and Scrophularia scorodonia with their antiviral and immunomodulatory potential.

Withanolides from as an immunity booster and their therapeutic options against COVID-19.

Traditionally, is widely used as an immune booster, anti-viral, and for multiple medicinal purposes. The present study investigated the withanolides as an immune booster and anti-viral agents against the coronavirus-19. Withanolides from were retrieved from the open-source database, their targets were predicted using DIGEP-Pred, and the protein-protein interaction was evaluated.

In silico analysis of phytoconstituents from with targets related to diabetes and obesity.

Traditionally, is commonly used in the treatment of diabetes and obesity; has been evaluated for their anti-diabetic and anti-obese potency in experimental animal models. However, the binding affinity of multiple bioactives with various proteins involved in the pathogenesis of diabetes and obesity has not been reported yet. Hence, the present study aimed to assess the binding affinity of multiple bioactives from with various targets involved in the pathogenesis of diabetes and obesity.

Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19.

Bioflavonoids are the largest group of plant-derived polyphenolic compounds with diverse biological potential and have also been proven efficacious in the treatment of Severe Acute Respiratory Syndrome (SARS) and Middle East Respiratory Syndrome (MERS). The present investigation validates molecular docking, simulation, and MM-PBSA studies of fifteen bioactive bioflavonoids derived from plants as a plausible potential antiviral in the treatment of COVID-19. Molecular docking studies for 15 flavonoids on the three SARS CoV-2 proteins, non-structural protein-15 Endoribonuclease (NSP15), the receptor-binding domain of spike protein (RBD of S protein), and main protease (M/3CL) were performed and selected protein-ligand complexes were subjected to Molecular Dynamics simulations.

Network pharmacology of AYUSH recommended immune-boosting medicinal plants against COVID-19.

The Ministry of AYUSH recommended the use of a decoction of the mixture of , , , and as a preventive measure by boosting the immunity against the severity of infection caused by a novel coronavirus (COVID-19). The present study aimed to identify the probable modulated pathways by the combined action of AYUSH recommended herbal tea and golden milk formulation as an immune booster against COVID-19. Reported phytoconstituents of all the medicinal plants were retrieved from the ChEBI database, and their targets were predicted using DIGEP-Pred.

Beneficial effect of standardized extracts of tuber and its active constituents on experimental constipation in rats.

The tubers of (Elephant foot yam), principally consumed as crop food and vegetables, are used in ethno-medicinal practices in mitigation of constipation and piles. Hence, present study evaluated the effect of tubers of and its active constituents glucomannan and betulinic acid on experimentally-induced constipation. The tuber and its extracts were standardized as per Ayurvedic Pharmacopoeia of India and physicochemical constants were found within the pharmacopoeial limit.