A novel approach for profiling of nature-inspired and bioactive proteins and peptides isolated from selected medicinal plants and their implications in Alzheimer diseases by in-silico analysis.

This study reported the profiling and the in-silico analysis of the therapeutic potential of proteins/peptides (for Alzheimer disease) isolated from Tinospora cordifolia, Evolvulus alsinoides, Centella asiatica and Convolvulus pluricaulis. The proteins/peptides were extracted by using four different pH based buffer solutions. The trypsin digested proteins/peptides were analyzed by LC-MS/MS based peptide mass fingerprinting which showed the presence of high number of proteins/peptides involved in regulating the oxidative stress.

Exploring the separation, characterization and antioxidant activity of proteins and peptides from selected seagrasses in Palk Bay region of Tamil Nadu in India.

In this study, five seagrass species Halodule uninervis, Thalassia hemprichii, Enhalus acoroides, Cymodocea serrulata, and Syringodium isoetifolium collected from the Mandapam coastal region of Rameswaram (Palk Bay region), Tamil Nadu, India, were selected to identify the antioxidant-rich proteins/peptides. The primary objective was to identify the proteins/peptides present in these seagrass filtrates extracted by using four different pH-based buffer extracts and to assess their antioxidant activity. Among the various buffer extracts, 0.

Crystal structure and Hirshfeld surface analysis of the chalcone derivative (2)-3-[4-(di-phenyl-amino)phen-yl]-1-[4-(prop-1-yn-2-yl-oxy)phen-yl]prop-2-en-1-one.

In the crystal structure of the title chalcone derivative, CHNO, the mol-ecule adopts an s- conformation with respect to the C=O and C=C bonds. The tri-phenyl-amine moiety has a propeller-type shape, with dihedral angles between the mean planes of pairs of phenyl rings of 72.1 (6), 69.

Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.

Sphingosine kinases (SphKs) are a group of important enzymes that circulate at low micromolar concentrations in mammals and have received considerable attention due to the roles they play in a broad array of biological processes including apoptosis, mutagenesis, lymphocyte migration, radio- and chemo-sensitization, and angiogenesis. In the present study, we constructed three classification models by four machine learning (ML) algorithms including naive bayes (NB), support vector machine (SVM), logistic regression, and random forest from 395 compounds. The generated ML models were validated by fivefold cross validation.

Role of fatty acids in modulating quorum sensing in Pseudomonas aeruginosa and Chromobacterium violaceum: an integrated experimental and computational analysis.

The broad-spectrum antibacterial capabilities of fatty acids (FAs) and their reduced propensity to promote resistance have rendered as a promising substitute for conventional antibiotics. The structural significance of fatty acid production with the other lipids is a major energy source, and signal transduction has drawn a great deal of research attention to these biomolecules. Saturated and monounsaturated fatty acids reduce virulence by preventing harmful opportunistic bacteria like Pseudomonas aeruginosa and Chromobacterium violaceum from activating their quorum sensing (QS) systems.

Identification of potential marine bioactive compounds from brown seaweeds towards BACE1 inhibitors: molecular docking and molecular dynamics simulations approach.

Unlabelled: The drug target protein β-secretase 1 (BACE1) is one of the promising targets in the design of the drugs to control Alzheimer's disease (AD). Patients with neurodegenerative diseases are increasing in number globally due to the increase in the average lifetime. Neuro modulation is the only remedy for overcoming these age related diseases.

Identification of a novel drug molecule for neurodegenerative disease from marine algae through analysis.

Cognitive functions are lost due to the rapid hydrolysis of acetylcholine including Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE). Marine algae-derived compounds were reported for their neuroprotective activities and hence they can be utilised for treating neurodegenerative ailments like Alzheimer's Disease and Parkinson's Disease which are due to the loss of cognitive functions. Major attention is currently paid to seaweeds due to their health benefits and high nutritional values.

Unconjugated bilirubin and its derivative ameliorate IMQ-induced psoriasis-like skin inflammation in mice by inhibiting MMP9 and MAPK pathway.

Psoriasis is a chronic immune-mediated inflammatory skin disease that involves dysregulated proliferation of keratinocytes. Psoriatic skin lesions are characterized by redness, thickness, and scaling. The interleukin axis of IL-23/IL-17 is critically involved in the development of human psoriasis.

Formulation of a thermo-sensitive hydro-gel for ulcerative colitis treatment.

Ulcerative colitis (UC) is a type of inflammatory bowel disease (IBD) that causes chronic intestinal inflammation in gastrointestinal (GI) tract, mainly in innermost lining of colonic mucosa. In any of the UC drug therapy regimens, maintaining remission is challenging and about 20-40% of patients don't respond to conventional UC medications, namely, amino salicylates, steroids and immunosuppressive drugs. These agents can weaken the patient's immune system thus enhancing the risk of infectious diseases.

Effect of incubation period on the glycosylated protein content in germinated and ungerminated seeds of mung bean (Vigna radiata (L.) Wilczek).

The effects of different incubation periods on the contents of amino acids, proteins, glycosylated proteins and metabolites in germinated and ungerminated mung bean seeds were investigated in this study. The study employs soaking of mung bean seeds in water under laboratory conditions at 28 °C for 3, 6, and 9 h, followed by germination for 12, 24, 36, and 48 h. Seeds collected from different period of imbibition and germination were subjected to total protein extraction for phytochemical analysis.

Time-resolved emission spectroscopy to elucidate the functional nature of heat-stable transcription factor.

A 22 kDa protein from Thermus thermophilus is characterised as a DNA binding transcription regulator and its function is established using the fluorescence spectroscopy technique. The steady-state fluorescence spectroscopy result shows significant binding of calf thymus DNA and protein molecule. To confirm, the DNA quenching effect in real-time, a time-resolved emission spectroscopy study was performed and the result shows good agreement with steady-state quenching analysis.

Syringol isolated from Eleusine coracana (L.) Gaertn bran suppresses inflammatory response through the down-regulation of cPLA, COX-2, IκBα, p38 and MPO signaling in sPLA induced mice paw oedema.

Eleusine coracana (L.) Gaertn (E. coracana) is one of the highest consuming food crops in Asia and Africa.

Current Update of Phytotherapeutic Agents in the Treatment of COVID-19: Based Virtual Screening Approach for the Development of Antiviral Drug.

COVID-19, caused by the severe acquired respiratory syndrome coronavirus-2 (SARS-CoV-2), is a highly contagious disease that has emerged as a pandemic. Researchers and the medical fraternity are working towards the identification of anti-viral drug candidates. Meanwhile, several alternative treatment approaches are being explored to manage the disease effectively.

Identification of a Chlorogenic Ester as a Monoamine Oxidase (MAO-B) Inhibitor by Integrating "Traditional and Machine Learning" Virtual Screening and In Vitro as well as In Vivo Validation: A Lead against Neurodegenerative Disorders?

Parkinson's disease (PD) is the furthermost motor disorder of adult-onset dementia connected to memory and other cognitive abilities. Monoamine oxidases (MAOs) have gained significant attention in recent years owing to their possible therapeutic use against PD. Expression of MAO-B has been found to be elevated in PD patients for increased uptake of dopamine, producing hydrogen peroxide and finally causing neuronal injury.

Non-carboxylic acid inhibitors of aldose reductase based on N-substituted thiazolidinedione derivatives.

In search of dually active PPAR-modulators/aldose reductase (ALR2) inhibitors, 16 benzylidene thiazolidinedione derivatives, previously reported as partial PPARγ agonists, together with additional 18 structural congeners, were studied for aldose reductase inhibitory activity. While no compounds had dual property, our efforts led to the identification of promising inhibitors of ALR2. Eight compounds (11, 15-16, 20-24, 30) from the library of 33 compounds were identified as potent and selective inhibitors of ALR2.

Understanding the binding mechanism of succinic acid against phospholipase A from bee venom.

Phospholipase A (PLA ) is responsible for the release of fatty acids from glycerophospholipids. PLA is commonly found in mammalian tissues. It is also found in venom from different animals ranging from insects, arachnid, and snakes.

Estrogenic Effect of (Linn) Extract in Mice Uterus and In Silico Molecular Docking Studies of Certain Compounds with Human Estrogen Receptors.

Background: Linn. is reported to be used by women of Assam and Arunachal Pradesh in northeast India for treating menstrual disorders. contains compounds that bind with estrogen receptors (ERα and ERβ) evidenced by increased PCNA in endometrial epithelium.

Anti-Cancer Compounds from Terrestrial and Marine Resources -In silico and Experimental Studies.

Introduction: In both developing and developed countries, cancer is among the leading causes of millions of deaths. The incidence of cancer is increasing due to environmental changes and modernization of life style. Lung and breast cancer deaths lead in number compared to other cancer deaths.

Therapeutic Targets and Computational Approaches on Drug Development for COVID-19.

World Health Organization declared coronavirus disease (COVID-19) caused by SARS coronavirus-2 (SARS-CoV-2) as pandemic. Its outbreak started in China in Dec 2019 and rapidly spread all over the world. SARS-CoV-2 has infected more than 800,000 people and caused about 35,000 deaths so far, moreover, no approved drugs are available to treat COVID-19.

Recent Trends in Drug Design and Discovery.

Introduction: Structure-based drug design is a wide area of identification of selective inhibitors of a target of interest. From the time of the availability of three dimensional structure of the drug targets, mostly the proteins, many computational methods had emerged to address the challenges associated with drug design process. Particularly, drug-likeness, druggability of the target protein, specificity, off-target binding, etc.

Identification of Potential Inhibitors for Targets Involved in Dengue Fever.

Lethality due to dengue infection is a global threat. Nearly 400 million people are affected every year, which approximately costs 500 million dollars for surveillance and vector control itself. Many investigations on the structure-function relationship of proteins expressed by the dengue virus are being made for more than a decade and had come up with many reports on small molecule drug discovery.

In vitro and In silico Analysis of the Anti-diabetic and Anti-microbial Activity of Cichorium intybus Leaf extracts.

Objective: To screen the selected phytochemicals against diabetes by docking studies in comparison with experimental analysis.

Methods: Ethanol crude extract was obtained from the leaves of C.intybus and its chemical compounds were identified using GC- MS.

Combinatorial inhibition of Angiotensin converting enzyme, Neutral endopeptidase and Aminopeptidase N by N-methylated peptides alleviates blood pressure and fibrosis in rat model of dexamethasone-induced hypertension.

Angiotensin converting enzyme (ACE), neutral endopeptidase (NEP) and aminopeptidase N (APN) are responsible for generation of vasoactive peptides that regulates vasoconstriction, vasodilation and natriuresis, which altogether regulate blood pressure. Cumulative inhibition of ACE, NEP and APN effectively blocks the progression of respective pathways. In this study, N-methylated peptide inhibitors F-N(Me)H-L, V-N(Me)F-R and R-N(Me)V-Y were synthesized against ACE, NEP and APN respectively, using their respective physiological substrates.