AbstractSeveral generations of anti-epileptic drugs (AEDs) are available but have several associated side effects apart from a limited success rate. Drug repositioning strategies gained importance in the last two decades owing to lower failure rates and economic burden. Drugs with similar effect profiles may share common mechanism action thus can be linked other disease treatments. The present study was carried out identify newly approved drug candidate(s) as AEDs using clinical side-effects...

Aims: Neuronal disorders have affected more than 15% of the world's population, signifying importance continued design and development drugs that can cross Blood-Brain Barrier (BBB). Background: BBB limits permeability external compounds by 98% to maintain regulate brain homeostasis. Hence, prediction is vital predict activity a drug-like substance. Objective: Here, we report about developing BBBper (Blood-Brain prediction) using machine learning tool. Method: A supervised learning-based...

Protein-protein interaction (PPI) network analysis is a powerful strategy to understand M. tuberculosis (Mtb) system level physiology in the identification of hub proteins.In present study, PPI 79 Mtb toxin-antitoxin (TA) systems comprising 167 nodes and 234 edges was investigated.The topological properties were examined by 'Network analyzer' cytoscape plugin app STRING database.The key enriched biological processes molecular functions TA analyzed STRING.Manual curation data identified four...

WNT proteins are involved from initial of neural tissue specification to the end cell fate determination and organ development. The present work was carried out understand involvement different isoforms (WNT3a, WNT5a WNT7b) in A total 718, 546 1004 PPIs for WNT3a, WNT7b respectively, were predicted by STRING database with confidence score more than 0.400. network carrying all selected targeted constructed using Cytoscape assigning source node, target node combined as edge attribute. 2268...

α-Synuclein aggregation into toxic oligomeric species is central to Parkinson's disease pathogenesis. Anle138b a recently identified inhibitor of α-synuclein oligomerization showing promise in preclinical studies. This study employed computational approaches elucidate Anle138b's mechanism oligomer-specific action. The inhibitory potential against oligomers was evaluated by performing molecular docking studies using AutoDock Tools, followed their binding pocket analysis. Further,...

ABSTRACT: Alzheimer's disease (AD) is a polygenic, progressive neurodegenerative condition that leads to cognitive and behavioural impairment. The drugs available for AD have been found vital symptomatic treatment, but cannot treat or slow down the disease's progression, besides having severe side effects. Plants extensively used in traditional medicine, marine phytochemicals also proven as legitimate solution several ailments. This study was carried out screen therapy neuroinflammation by...

DDT has enjoyed the reputation of a successful pesticide in disease control programme and agricultural practices along with serious opposition ban later on due to its biomagnification toxic action against non-target organisms. The present work was carried out develop QSAR models for analysing analogues their pesticidal activity silico validation these models. A 2D-QSAR model generated using stepwise multiple regression, value r2 = 0.7324; q2 0.6215; pred 0.7038, containing five descriptors,...

The present study explored the utilization of Mahua (Madhuca sp.) flowers, a major non-timber forest product (NTFP) India, as low-cost, natural substrate for protease production under submerged fermentation. Bacterial strain Aeromonas sp. Si1, previously reported by us, was used producer. Using flower extract (MFE) medium additive, could successfully be enhanced 5.6-fold (564.5 UmL-1) after 24 h fermentation optimized conditions compared with initial 99.9 UmL' in absence MFE. cultural...

The structure-function correlation of membrane proteins have been a difficult task, particularly in context to transient protein complexes. molecular simulation ternary complex Rab7::REP1::GGTase-II was carried out understand the basic structural events occurring during prenylation event Rab proteins, using software YASARA. study suggested that C-terminus Rab7 has be completely extended conformation reach active site RabGGTase-II. Also, attempt made find putative drug binding sites on...

Background & Objective: Comparative molecular field analysis (CoMFA) of 27 analogues 2-((pyridin-3-yloxy)methyl)piperazine derivatives was carried out using software Tripos SYBYL X. Optimal r2 (0.854) and q2 (0.541) values were obtained for the developed 3D-QSAR model. The contour plots from CoMFA have shown 13.84% steric contribution 66.14% electrostatic towards an anti-inflammatory activity. Methods: homology model receptor protein, α7 nicotinic acetylcholine, generated in SWISS...

Wnt-Fzd signalling plays vital role in different physiological pathways including embryonic development and supposed to be probable target of many teratogens. The present study was done investigate the human Wnt5b interaction with isoforms Fzds also molecular interactions their complexes selected known teratogens [Carbamazepine (CBZ), Retinoic acid (RA), Valproic (VPA), Aminopterin (AMP) Phenytoin (PHY)] using Niclosamide (NLM) as standard. models hWnt5b hFzd isoforms, whose solved crystal...

The reliance of mankind on synthetic pesticide, particularly dichloro diphenyl-trichloro ethane (DDT) reached its zenith during 1950s-60s, since the first application second world War.But very soon it faced a serious scientific opposition due to bio-magnifying nature and was banned in 1970s most part with certain exceptional usage health control programmes.Although, pesticidal activity range economic viability DDT has never been questioned still there are several voices bring back DDT.To...

Epileptic seizures are directly linked with an anomalous influx of extracellular calcium or sodium anions through voltage-gated channels disturb the chemical and electrical gradients, resulting in jerking moments. Voltage-gated channel (VGCC) subunit α2δ-1 is binding site for gabapentinoids used to treat epilepsy neuropathic pain. However, this class drugs showed severe side effects associated CNS respiratory depression. Hence, we screened a total 2583 phytochemicals from Comprehensive...

ABSTRACT: Alzheimer's disease is a neurodegenerative ailment reportedly caused by abnormal production or collection of amyloid-β peptides. Alzheimer-causing Aβ peptides are produced when amyloid precursor protein cleaved β-secretase-1 (BACE1). Previous failures in clinical trials BACE1 inhibitors have invited studies with lesser side effects and better therapeutic efficacy. Marine bacterial metabolites been used successfully as options for many diseases hence will be suitable to study their...

HIV protease has been one of the most considered target sites to combat infection and Saquinavir is forerunner all therapeutic agents targeting same. There always a quest for new HIV-protease inhibitor AIDS-treatment. The current study deals with in-silico attempt develop 3D-QSAR models based on CoMFA CoMSIA studies, design evaluate saquinavir chemical entities their anti-HIV Protease activity. Optimal were generated using set 23 molecules (18 training 05 test set). leave-one out cross...

The correlation of structural features with the biological activity has always played an important role in drug designing process. present paper discussesthe 2D‐ and 3D‐ Quantitative structure relationship (QSAR) studies, performed on a series compounds related to saquinavir, established HIV‐protease inhibitor (PI). analysis was done based calculations using various methods QSAR like multiple linear regression (MLR), k‐nearest neighbour (k‐NN) partial least square (PLS), establish...

Background: Epilepsy is a seizure-related disease with different symptoms and types, depending on the origin propagation region of brain. There are several marketed anti-seizure medications (ASMs) available for choice treatment by clinicians but there huge paucity ideal first-line ASMs. Objective: The present study was undertaken to identify get an insight into major target (hub) proteins, which can be comprehensively used as platform designing Method: Large-scale text mining done generate...