A5042318242- Computational Drug Discovery Methods
- Microbial Natural Products and Biosynthesis
- Lipid Membrane Structure and Behavior
- RNA and protein synthesis mechanisms
- Antimicrobial Peptides and Activities
- Cancer therapeutics and mechanisms
- Enzyme Catalysis and Immobilization
- Cholinesterase and Neurodegenerative Diseases
- Tuberculosis Research and Epidemiology
- Plant biochemistry and biosynthesis
- Protein Structure and Dynamics
- Microbial Metabolic Engineering and Bioproduction
- Ubiquitin and proteasome pathways
- Synthesis and biological activity
- Biochemical and Molecular Research
- Cancer-related Molecular Pathways
- Enzyme Production and Characterization
- Endoplasmic Reticulum Stress and Disease
- Biofuel production and bioconversion
- Biochemical and Structural Characterization
- Photosynthetic Processes and Mechanisms
- Agricultural pest management studies
- Glycosylation and Glycoproteins Research
- Natural product bioactivities and synthesis
- Insect Resistance and Genetics
University of Szeged
2017-2025
Jawaharlal Nehru University
2014-2017
Indian Agricultural Research Institute
2015-2016
Banasthali University
2013-2015
This study examined the structural diversity and bioactivity of peptaibol compounds produced by species from phylogenetically separated Longibrachiatum Clade filamentous fungal genus Trichoderma, which contains several biotechnologically, agriculturally clinically important species. HPLC-ESI-MS investigations crude extracts 17 (T. aethiopicum, T. andinense, capillare, citrinoviride, effusum, flagellatum, ghanense, konilangbra, longibrachiatum, novae-zelandiae, pinnatum, parareesei,...
p53, a tumor suppressor protein, has been proven to regulate the cell cycle, apoptosis, and DNA repair prevent malignant transformation. MDM2 regulates activity of p53 inhibits its binding DNA. In present study, we elucidated inhibition potential polyphenols (Apigenin, Fisetin, Galangin Luteolin) by MD simulation MM/PBSA free energy calculations. All bind hydrophobic groove was found be stable throughout simulation. Luteolin showed highest negative value -173.80 kJ/mol followed Fisetin with...
Hydrophobins (HFB) find application in various industries including biotechnology and medical devices; therefore, it is imperative to elucidate learn more about their folded structures. Few fungal HFB protein structures are available the Protein Data Bank (PDB), fewer have been elucidated using homology modeling or short molecular dynamics (MD) simulations literature. Moreover, many algorithms will only model region with sequence identity. Therefore, we turned towards state-of-the-art,...
Alzheimer’s (AD) is the leading cause of dementia among elderly people. Considering complex heterogeneous etiology AD, there an urgent need to develop multitargeted drugs for its suppression.<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:mi>β</mml:mi></mml:mrow></mml:math>-amyloid cleavage enzyme (BACE-1) and acetylcholinesterase (AChE), being important AD progression, have been considered as promising drug targets. In this study, a robust highly predictive...
The apoptotic mechanism is regulated by the BCL-2 family of proteins, such as or Bcl-xL, which block apoptosis while Bad, Bak, Bax, Bid, Bim Hrk induce apoptosis. overexpression was found to be related progression cancer and also providing resistance towards chemotherapeutic treatments. In present study, we that all polyphenols (apigenin, fisetin, galangin luteolin) bind hydrophobic groove interaction stable throughout MD simulation run. Luteolin with highest negative binding energy thus,...
Certain Trichoderma species are causing serious losses in mushroom production worldwide. aggressivum and pleuroti among the major causal agents of green mould diseases affecting Agaricus bisporus Pleurotus ostreatus, respectively. The genus is well-known for bioactive secondary metabolites, including peptaibols, which short, linear peptides containing unusual amino acid residues being synthesised via non-ribosomal peptide synthetases (NRPSs). aim this study was to get more insight into...
Trichoderma koningiopsis and T. gamsii belong to clade Viride of Trichoderma, the largest most diverse group this genus. They produce a wide range bioactive secondary metabolites, including peptaibols with antibacterial, antifungal, antiviral properties. The unusual amino acid residues peptaibols, i.e., α-aminoisobutyric (Aib), isovaline (Iva), C-terminal 1,2-amino alcohol make them unique among peptides. In study, peptaibiomes were investigated by HPLC-ESI-MS. examined strains appeared...
Expansion of polyglutamine (CAG) triplets within the coding gene ataxin 2 results in transcriptional repression, forming molecular basis neurodegenerative disorder named spinocerebellar ataxia type-2 (SCA2). HDAC inhibitors (HDACi) have been elements great interest disorders such as Huntington's and Ataxia's. In this study, we selected hydroxamic acid derivatives HDACi performed fragment-based G-QSAR, docking studies dynamics simulations for elucidating dynamic mode action with His-Asp...
Development of a cancerous cell takes place when it ceases to respond growth-inhibiting signals and multiplies uncontrollably can detach move other parts the body; process called as metastasis. A particular set cysteine proteases are very active during cancer metastasis, Cathepsins being one them. They involved in tumor growth malignancy have also been reported be overexpressed lines. In present study, combinatorial approach comprising three-dimensional quantitative structure-activity...
SG2NA is a member of the striatin sub-family WD-40 repeat proteins. Striatin family members have been associated with diverse physiological functions. has also shown to roles in cell cycle progression, signal transduction etc. They known interact number proteins including Caveolin and Calmodulin propagate formation multimeric protein unit called striatin-interacting phosphatase kinase. As pre-requisite for such interaction ability, these are be unstable primarily disordered their...
DNA gyrase is a validated target of fluoroquinolones which are key components multidrug resistance tuberculosis (TB) treatment. Most frequent occurring mutations associated with high level to fluoroquinolone in clinical isolates TB patients A90V, D94G, and A90V-D94G (double mutant [DM]), present the larger subunit Gyrase. In order explicate molecular mechanism drug corresponding these mutations, dynamics (MD) mechanics approach was applied. Structure-based docking complex comprised bound...
The use of enhanced sampling molecular dynamics simulations to facilitate the folding proteins is a relatively new approach which has quickly gained momentum in recent years. Accelerated (aMD) can elucidate dynamic path from unfolded state near-native state, “flattened” by introducing non-negative boost potential. Alamethicin F30/3 (Alm F30/3), chosen this study, belongs class peptaibols that are 7–20 residue long, non-ribosomally synthesized, amphipathic molecules show interesting membrane...
A number of microtubule disassembly blocking agents and inhibitors tubulin polymerization have been elements great interest in anti-cancer therapy, some them even entering into the clinical trials. One such class assembly is arylthioindole derivatives which results effective disorganization responsible for cell apoptosis by interacting with colchicine binding site β-unit close to interface α unit. We modelled human β unit (chain D) protein performed docking studies elucidate detailed mode...
The CRK3 cyclin-dependent kinase of Leishmania plays an important role in regulating the cell-cycle progression at G2/M phase checkpoint transition, proliferation, and viability inside host macrophage. In this study, a novel fragment-based QSAR model has been developed using 22 pyrazole-derived compounds exhibiting inhibitory activity against Leishmanial CRK3. Unlike other methods, method gives flexibility to study relationship between molecular fragments interest their contribution for...
Integrated disease management and plant protection have been discussed with much fervor in the past decade due to rising environmental concerns of using industrially produced pesticides. Members genus Trichoderma are a subject considerable research today their several properties as biocontrol agents. In our study, peptaibol production longibrachiatum SZMC 1775, T. f. bissettii 12546, reesei 22616, 22614, saturnisporum 22606 effusum 22611 were investigated elucidate structure-activity...
A major genetic suspect for Alzheimer’s disease is the pathological conformation assumed by apolipoprotein E4 (ApoE4) through intramolecular interaction. In present study, a large library of natural compounds was screened against ApoE4 to identify novel therapeutic molecules that can prevent from being converted its conformation. We report two such PHC and IAH bound active site during docking process. The binding analysis suggested they have strong mechanistic ability correct structural...
AP2/ERF transcription factors play a critical role in plant development and stress adaptation. This study reports the three-dimensional ab initio-based model of AP2/EREBP protein barley its interaction with DNA. Full-length coding sequence HvAP2/EREBP gene isolated from two Indian cultivars, RD 2503 31, was used to protein. Of five models obtained, one lowest C-score chosen for further analysis. The N- C-terminal regions HvAP2 were found be highly disordered. dynamic properties DNA...
Chemosensory perception in insects involves a broad set of chemosensory proteins (CSPs) that identify the bouquet chemical compounds present external environment and regulate specific behaviors. The current study is focused on Spodoptera litura (Fabricius) chemosensory-related protein, SlitCSP3, midgut-expressed CSP, which demonstrates differential gene expression upon different diet intake. There an intriguing possibility SlitCSP3 can perceive food-derived signals modulate insect feeding...