Uttam Pal

S.N. Bose National Centre for Basic Sciences | snbncbs · Technical Research Centre

Understanding the molecular interaction of proteins with small molecules and peptides is essential in drug discovery. This thesis explores the importance of protein small molecule interactions in biology and its implications in rational drug development. Using combined theoretical and experimental chemistry, author tried to device new approaches or...

Molecular mechanics play an important role in enzyme action and understanding the dynamics of loop motion is key for designing inhibitors of an enzyme, particularly targeting the allosteric sites. For the successful creation of new protease inhibitors targeting the dengue serine protease, our current investigation detailed the intricate structural...

Conformational dynamics of macromolecules including enzymes are essential for their function. The present work reports on the role of essential dynamics in alpha‐chymotrypsin (CHT) which correlates with its catalytic activity. Detailed optical spectroscopy and classical molecular dynamics (MD) simulations were used to study thermal stability, catal...

Enzymes are dynamical macromolecules and their conformation can be altered via local fluctuations of side chains, large scale loop and even domain motions which are intimately linked to their function. Herein, we have addressed the role of dynamic flexibility in the catalytic activity of a thermostable enzyme almond Beta-Glucosidase (BGL). Optical...

This book on medical biotechnology offers a wide array of topics and cutting-edge research in the field featuring contributions from multiple authors, each specializing in their respective areas, making it highly valuable to science students and enthusiasts. The book provides a comprehensive coverage on a diverse range of topics, including sequence...

3,3’,5.5’-Tetrabromobisphenol A (TBBPA) is a widely used brominated flame-retardant utilized in the production of electronic devices and plastic paints. The objective of this study is to use zebrafish as a model and determine the effects of TBBPA exposure on early embryogenesis. We initiated TBBPA exposures (0, 10, 20 and 40μM) at 0.75 h post ferti...

Nanotechnology-based drug delivery is an emerging field for current biomedical research and potential use in human pathology. It has added a new dimension in disease biology. Several types of nanoparticles have been synthesized and shown to provide a diverse effect on human biology. Surface modifications further render several nanoconjugates highly...

Dengue has become a global threat to human beings, killing more than 15,000 lives yearly. According to a World Health Organization (WHO) report, 400 million new cases of dengue virus arise worldwide among which 1–2% develop fatal symptoms. The disease is characterized by a high fever, rashes, pain in joints, weakness, etc. Dengvaxia (CYT-TDV), the...

The advent of polypharmacology along with network biology has revolutionised the field of omics data sciences and drug discovery. The amalgamation of these two methods gave rise to network pharmacology. Network pharmacology has advanced greatly over the past decade due to advancements in systems biology. The seismic effect of such advances is felt...

Neurodegenerative diseases are one of the leading reasons of mortality worldwide. Alzheimer’s, Parkinson’s and Huntington’s disease, multiple system atrophy, Lewy body dementia, frontotemporal dementia and spinal muscular atrophy are among the leading examples of the mortality that progresses through neurodegeneration. A few drugs or therapies can...

Exosomes are tiny membrane-bound vesicles of various compositions produced in the endosomal compartment of eukaryotic cells. These are secreted as extracellular vesicles and participate in a variety of biological and pathological processes. Exosomes are generally non-immunogenic by nature due to their identical makeup to the cell from which they or...

Gastric cancer (GC) is a deadly malignancy that demands effective therapeutic intervention capitalizing unique drug target/s. Here, we report that indomethacin, a cyclooxygenase non-selective non-steroidal anti-inflammatory drug (NSAID), arrests GC cell growth by targeting mitochondrial deacetylase Sirtuin 3 (SIRT3). Interaction study revealed that...

Most oxidation processes in common organic synthesis and chemical biology require transition metal catalysts or metalloenzymes. Herein, we report a detailed mechanistic study of a metal-free oxygen (O2) activation protocol on benzylamine/alcohols using simple quaternary alkylammonium-based ionic liquids to produce products such as amide, aldehyde,...

Phase-separated protein accumulation through the formation of several aggregate species is linked to the pathology of several human disorders and diseases. Our current investigation envisaged detailed Raman signature and structural intricacy of bovine insulin in its various forms of aggregates produced in situ at an elevated temperature (60 °C). Th...

We are delighted to present the 2022 Edition of our Frontiers in Chemistry “Rising Stars” article collection. This collection showcases the high-quality work of internationally recognized researchers in the early stages of their independent careers. All Rising Star researchers were individually nominated by our Guest Editors and Chief Editors in r...

Exosomes are tiny membrane-bound vesicles of various compositions produced in the endosomal compartment of eukaryotic cells. These are secreted as extracellular vesicles and participate in a variety of biological and pathological processes. Exosomes are generally non-immunogenic by nature due to their identical makeup to the cell from which they or...

Parkinson’s disease is an age-related neurological disorder, and the pathology of the disease is linked to different types of aggregates of α-synuclein or alpha-synuclein (aS), which is an intrinsically disordered protein. The C-terminal domain (residues 96–140) of the protein is highly fluctuating and possesses random/disordered coil conformation....

Indomethacin, a known nonsteroidal anti-inflammatory drug (NSAID) induces gastric inflammation, causing degradation of the extracellular matrix by specific matrix metalloproteinases (MMPs). We investigated the antiulcer efficacy of 3-indolyl furanoids (3g and 3c, i.e., methoxy substitution at 4- and 5-positions of the indole ring, respectively), de...

Misfolding and self-assembly of several intrinsically disordered proteins into ordered β-sheet-rich amyloid aggregates emerged as hallmarks of several neurodegenerative disorders such as Alzheimer's and Parkinson's diseases. Here we show how the naringenin-embedded nanostructure effectively retards aggregation and fibril formation of α-synuclein, w...

A novel benzo[a]phenoxazine-based fluorescent dye LV2 has been employed as a molecular reporter to probe recognition of a linker histone protein H1 by calf-thymus DNA (DNA). Fluorescence lifetime of LV2 buried in the globular domain of H1 (∼2.1 ns) or in the minor groove of DNA (∼0.93 ns) increases significantly to 2.65 ns upon interaction of the c...

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) causes the complicated disease COVID-19. Clinicians are continuously facing huge problems in the treatment of patients, as COVID-19-specific drugs are not available, hence the principle of drug repurposing serves as a one-and-only hope. Globally, the repurposing of many drugs is underway;...

Enzyme function can be altered via modification of its amino acid residues, side chains and large-scale domain modifications. Herein, we have addressed the role of residue modification in catalytic activity and molecular recognition of an enzyme alpha-chymotrypsin (CHT) in presence of a covalent cross-linker formalin. Enzyme assay reveals reduced c...

Short peptides are known to form self-organized nano-architectures useful for advanced biomedical applications. Both hydrogen-bonding and hydrophobic interactions play a pivotal role in molecular assembly, including self-assembly of proteins and peptides. In the current investigation, we reported the synthesis, self-assembly pattern and physicochem...

The reversible photoswitching of nonactivated spiropyran viz., 1,3,3 Trimethylindolinobenzopyrylospiran (SP) is studied by employing UV-Vis spectroscopy and computational based calculations (DFT and MD simulation) under various environmental conditions. When SP resides at Histone (H1) interfaces, upon photoirradiation with UV 254 nm, it readily iso...

Functionalized oxindoles and pyrrolizidines form the central structural framework for numerous natural products with extensive biological and pharmacological applications. The requirement for high regio- and stereoselectivity is the main obstacle in the synthesis of such five-membered heterocycles. Multicomponent cycloaddition reactions often provi...

Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre‐micellar SDS enca...

The healing of damaged tissues in gastric tract starts with the extracellular matrix (ECM) remodeling by the action of matrix metalloproteinases (MMPs). Particularly, MMP-2 (gelatinase-A) maintains ECM structure and function by degrading type IV collagen, the major component of basement membranes and by clearing denatured collagen. The proteolytic...

All inorganic cesium lead iodide (CsPbI3) is highly emerging in the fabrication of self-powered nanogenerators (NGs) and photodetectors (PDs) beyond the excellent performance in photovoltaic cells if it is used as one of the component in composite when engineering polymer such as PVDF is selected as an another component. In addition, the coupling o...

Implementation of near infrared radiation (NIR) active drugs in photodynamic therapy (PDT) is considered as a highly promising tool in therapeutic application. Because of its strong NIR absorbance, indocyanine green (ICG) has become an attractive choice in emerging photo-theranostics. ICG generates singlet oxygen as well as shows photothermal effec...

Background : Premna herbacea Roxb., a perennial herb is well documented for its therapeutic uses among the traditional health care-givers of Assam, India. Scientific validation on the traditional use of the medicinal plant using modern technology may promote further research in health care. Purpose : This study evaluates the therapeutic potential...

Dengue virus (DENV) encodes a unique protease (NS3/NS2B) essential for its maturation and infectivity and, it has become a key target for anti-viral drug design to treat dengue and other flavivirus related infections. Present investigation established that some of the drug molecules currently used mainly in cancer treatment are susceptible to bind...

Functionalized nanoparticles reveal new frontiers in therapeutics and diagnostics, simultaneously referred to as theranostics. Functionalization of an inorganic nanoparticle (NP) with an organic ligand determines the interaction of the functionalized NPs with various cellular components, leading to the desired therapeutic effect, while diminishing...

Conformational dynamics of macromolecules including enzymes are essential for their function. The present work reports the role of essential dynamics in alpha-chymotrypsin (CHT) which correlates with its catalytic activity. Detailed optical spectroscopy and classical molecular dynamics (MD) simulation were used to study thermal stability, catalytic...

Enzyme conformations can be altered via modification of its amino acid residues, side chains and large-scale domain modifications, which are closely linked to its function. Herein, we have addressed the role of residue modification in catalytic activity and molecular recognition of an enzyme alpha-chymotrypsin (CHT) in presence of covalent cross-li...

Separation and purification of rare earth elements (REEs) from each other has been a challenging task and a topic of immense interest across the world. The separation of high purity yttrium from chemically similar heavy rare earths (HREs) could be possible due to its differential behavior in thiocyanate & nitrate media with quaternary amine type of...

Centers for Disease Control and Prevention (CDC) warns the use of one-way valves or vents in face masks for potential threat of spreading COVID-19 through expelled respiratory droplets. Here, we have developed a nanoceutical cotton fabric duly sensitized with non-toxic zinc oxide nanomaterial for potential use as a membrane filter in the one-way va...

The catalytic cycle of this Rh-catalyzed redox neutral cascade process of carbenoid functionalization and dephosphonylative annulation reaction has two possible pathways for the C–C coupling: concerted and stepwise. The DFT study has predicted that the concerted pathway has lower activation energy as compared to the stepwise pathway by 1.5 kcal/mol...

Attachment of microbial bodies including coronavirus on the surface of personal protective equipment (PPE) is found to be potential threat of spreading infection. Here, we report the development of a novel tribo-electroceutical fabric (TECF) consisting of commonly available materials namely Nylon, and Silicone Rubber (SR) for the fabrication of pro...

The significant role of a vesicle is well recognized however as of late, the advancement in biomedical applications started to uncover their usefulness. Although the concept of vesicles originates from cell biology, it later transferred to chemistry and material science to develop nanoscale artificial vesicles for biomedical applications. Herein, w...

Centers for Disease Control and Prevention (CDC) warns the use of one-way valves or vents in free masks for potential threat of spreading COVID-19 through expelled respiratory droplets. Here, we have developed a nanoceutical cotton fabric duly sensitized with non-toxic zinc oxide nanomaterial for potential use as membrane filter in the one way valv...

Human serum albumin (HSA) plays a pivotal role in drug release from its delivery vehicles such as cyclodextrins (CDs) by binding to the drugs. Here molecular recognition and binding of a drug mimic (CD1) to HSA have been explored in a microfluidic channel when CD1 is encapsulated in β-cyclodextrin (CD) and heptakis(2,3,6-tri-O-methyl)-β-cyclodextri...

The present work aims to decipher the photophysics of a β-diketo modified curcumin analog named isoxazole derivative of curcumin (IOC). IOC itself happens to be a potential drug molecule possessing numerous biological applications such as; anti-cancer, anti-malarial, anti-Alzheimer’s, anti-Parkinson’s etc. Herein, the photophysical properties of IO...

Aggregation of intrinsically disordered as well as the ordered proteins under certain premises or physiological conditions leads to pathological disorder. Here we have presented a detailed investigation on the effect of a porous metallic (Au) and a non-metallic (Si) nanomaterial on the formation of ordered (fiber-like/amyloid) and disordered (amorp...

The potentiality of nano‐enzymes in therapeutic use has directed contemporary research to develop a substitute for natural enzymes, which are suffering from several disadvantages including low stability, high cost, and difficulty in storage. However, inherent toxicity, inefficiency in the physiological milieu, and incompatibility to function in cel...

The properties of nanomaterials generated by external stimuli are considered an innovative and promising replacement for the annihilation of bacterial infectious diseases. The present study demonstrates the possibility of getting the antibiotic-like drug action from our newly synthesized nanohybrid (NH), which consists of norfloxacin (NF) as the ph...

The naturally occurring polyphenolic compound curcu-min has shown various medicinal and therapeutic effects. However, there are various challenges associated with curcumin, which limits its biomedical applications, such as its high degradation rate and low aqueous solubility at neutral and alkaline pH. In the present study, efforts have been direct...

The potentiality of nano-enzymes in therapeutic use has directed contemporary research to develop a substitute for natural enzymes, which are suffering from several disadvantages including low stability, high cost, and difficulty in storage. However, inherent toxicity, inefficiency in the physiological milieu , and incompatibility to function in ce...

A series of dispiro[indoline-3,2′-pyrrolidine-3′,3″-indolines] was synthesized via a multicomponent polar [3 + 2] cycloaddition (32CA) reaction of isatin derivatives, sarcosine and (E)-3-(2-oxo-2-(pyren-1-yl)ethylidene)indolin-2- one derivatives. The regio- and stereochemistries of the cycloadducts were established on the basis of one-dimensional (...

3,5-Dimethoxy-4-hydroxycinnamic acid commonly known as Sinapic acid is a well-known derivative of hydroxycinnamic acids, is commonly present in human diet. Due to its wide variety of pharmacological activities like antioxidant, antimicrobial, anti-inflammatory, anticancer, and anti-anxiety, it has attracted much attention for the researchers. In ou...

Gold nanoparticle exhibits a strong absorption and emission due to its unique physical geometry and surface plasmon resonance phenomena. The current investigation illustrates a unique preparation of porphyrin functionalized gold nanosphere, photo excited redox chemistry and the impact of the nanosurface on protein secondary structure. Highly solubl...

Spectroscopic analysis reveal that Acridone (AD) penetrates through the structure and enters the hydrophobic cavity of β-Lactoglobulin (βLG), a protein containing two tryptophan (Trp) residues, and interacts with only with Trp residue (Trp 19). Interaction of AD with only one Trp is confirmed from the presence of a single isoemissive point in TRANE...

Lysozyme, like many other well-folded globular proteins, under stressful conditions produces nano-scale oligomer assembly and amyloid-like fibrillar aggregates. Engaging Raman microscopy, we made a critical structural analysis of oligomer and other assembly structures of lysozyme obtained from hen egg white and, provided a quantitative estimation o...

Photoinduced electron transfer (PET) from a biological amine, tryptophan to a well-known acridine-derivative, proflavin has been investigated employing laser flash photolysis technique in heterogeneous AOT reverse micelles (RMs). In AOT RMs a significant magnetic field effect (MFF) on PET has been observed which authenticates the triplet spin state...

Consumption of excess fluorides through drinking water and its adverse effects on human health is global concern. Given that people from at least 25 countries are suffering from fluorosis, global management of its issue is of immense importance. Here we have developed a sensor called FeFlu, based on an anionic micelle (SDS)-hematoporphyrin (Hp) com...

Researches based on metal complexes of plant-derived phenolic acids have attracted much attention due to their beneficial applications in the development of functional food products, dietary supplements and pharmacology. Binding of phenolic acids with serum proteins greatly influences their pharmacological properties. In this context, interactions...

The excitation wavelength dependent emission of carbon nano dots (CNDs) restricts their use in photophysical studies. However, instead of bare CNDs, the amine coated Ru (III) doped CNDs (Ru:CNDEDAs) are quite eligible to generate excitation wavelength independent fluorescence with high quantum yield. Herein, we report a detailed study on the photoc...

Melatonin is a secretory product of the pineal gland that regulates circadian rhythm. It is also well-known for its anti-inflammatory and antioxidant properties against the damaging influences of reactive oxygen species. To improve its therapeutic efficacy, a new formulation with melatonin loaded in a stimuli-responsive polymeric nanocapsule has be...

Polyvinylpyrrolidone (PVP)-based Silver nanoprisms (AgNPrs) show an initial stacking geometry due to their low zeta potential and electrostatic interaction between face-to-face energetically stable {111} surface-bound pyrrolidone groups through Na+ ion induced cation- interaction. Congested interplanner space between AgNPrs allows As(III) to react...

Location of intrinsically disordered regions in a protein influences its function and, thus, mapping of such disordered regions obtained by sequence analysis on the 3D structure of a protein can help us understand their structure activity relationships. The figure depicts an ab initio model of the transcription factor MEK1 which was found to displa...

Cyclodextrins have a wide range of applications in different areas of drug delivery and pharmaceutical industry due to their complexation ability and other versatile characteristics. Here we have studied the binding interactions of a small biologically important phenolic molecule, Thymol (Th), with both α and β cyclodextrins (CDs), which are well k...

Silver nanoparticle shows distinctive electrochemical properties and it has wide range of application in most areas of science and technology. In the current manuscript we reported the synthesis of biliverdin protected silver nanosurface (Ag-BV) that could sense Fe(III) ion via reduction despite of their unfavorable reduction potential in aqueous m...

Abstract: Transcription factors (TFs) linked to cancer contains a significant amount of disordered segments and the dynamics as well as coupling of it with partner molecules are keys in the processes of recognization and many other cellular activities. However, the sequence distribution, composition and the structural adaptability of TFs in the pre...

Herein, we have reported one-pot synthesis of a fluorescent polymer-like material (pCDs) by exploiting ruthenium doped carbon dot (CDs) as building blocks. The unusual spectral profiles of pCDs with double humped periodic excitation dependent photoluminescence (EDPL) and the regular changes in their corresponding average lifetime indicate the forma...

The role of the single-domain ferrimagnetic nanostructure and the associated surface for many fold magnetic-field-induced surface enhanced transient spin-trajectory modulation is a new venture in molecular spin dynamics. Though the interconversion between spin isomers in the excited state is often forbidden by the spin selection rule, hopping betwe...

Correction for ‘Crystal-defect-induced facet-dependent electrocatalytic activity of 3D gold nanoflowers for the selective nanomolar detection of ascorbic acid’ by Sandip Kumar De, et al. , Nanoscale , 2018, 10 , 11091–11102.

Nanomedicine is a booming field, however, the use of nanomaterials in medicine can be traced back thousands of years. Starting its journey in the dark ages of the gold ash in Indian traditional medicine through the Feynman’s futuristic concept of swallowing surgeon, the nanomedicine recently entered into the era of exponential growth. Due to the re...

Understanding and exploration of decisive factors responsible for the superlative catalytic efficiency is necessary to formulate the active electrode material for better electro-catalysis and high-throughput sensing. Present research work demonstrates the capability of bud shaped gold nanoflower (AuNF), an intermediate of bud-to-blossom gold nanofl...

Engaging Raman spectroscopy as a primary tool, we investigated the early events of insulin fibrilization and determined the structural content present in oligomer and protofibrils that are formed as intermediates in the fibril formation pathway. Insulin oligomer, as obtained upon incubation of zinc-free insulin at 60 °C, was mostly spherical in sha...

Herein we have engineered a smart nuclear targeting thiol-modified riboflavin-gold nano assembly, RfS@AuNPs, which accumulates selectively in nucleus without any nuclear-targeting peptides (NLS/RGD) and shows photophysically in vitro DNA intercalation. A theoretical model using Molecular Dynamics has been developed to probe the mechanism of formati...

Formulated mesoporous silica nanoparticle (MSN) systems offer the best possible drug delivery system through the release of drug molecules from the accessible pores. In the present investigation, steady state and time resolved fluorescence techniques along with the fluorescence imaging were applied to investigate the interactions of dye loaded MSN...

Identifying druggable sites using in silico tools as described in an article to be published soon by Dr. Nakul Chandra Maiti and his team from Indian Institute of Chemical Biology, Kolkata, India; Image created by Uttam Pal from Dr. Maiti's group.

Triple negative breast cancer (TNBC) still remains the most aggressive and life-threatening cancer with poor prognosis among women. Herein, we fabricated a cascade pH-responsive, foliate functionalized mesoporous silica nanocarrier (MSN) with suitable PEG dynamic protection strategy for the targeted delivery of a hydrophobic anticancer agent, nifet...

We report, based on biophysical studies and molecular mechanical calculations that curcumin binds DNA hairpin in the minor groove adjacent to the loop region forming a stable complex. UV-Vis and fluorescence spectroscopy indicated interaction of curcumin with DNA hairpin. In this novel binding motif, two ɣ H of curcumin heptadiene chain are closely...

Spectroscopic and docking analyses reveal that Acridone (AD) interacts with both the tryptophan (Trp) residues of Bovine Serum Albumin (BSA) (both Trp 134 and Trp 212) in contrast to other organic ligands including other acridine derivatives which generally prefer to interact with Trp 212. Use of fluorescence spectroscopy, specifically the unusual...

This article describes an innovative way of finding the potentially druggable sites on a target protein, which can be used for orthosteric and allosteric lead detection in a single virtual screening setup. Druggability estimation for an alternate binding site other than the canonical ligand-binding pocket of an enzyme is rewarding for several inher...

This paper vividly indicates that steady state as well as time-resolved fluorescence techniques can serve as highly sensitive monitors to explore the interactions of 5,7-dimethoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one with model transport proteins, bovine serum albumin (BSA) and human serum albumin (HSA). Besides these, we have used fluorescence ani...

Both the hydrogen bonding and hydrophobic interactions play a significant role in molecular assembly including self assembly of proteins and peptides. In this investigation, we reported formation of annular protofibrillar structure (diameter ~500 nm) made of a newly synthesized s-benzyl-protected cysteine tripeptide which was primarily stabilized b...

Proteins containing amyloidogenic regions are prone to form aggregates and undergo amyloidosis. Literature shows that both the structured and disordered proteins might be amyloidogenic. However, the amyloidogenic proteins differ from their non-amyloidogenic counterpart in various physicochemical properties and, therefore, based on these properties...

The proline residue in a protein sequence generates constrains to its secondary structure as the associated torsion angles become a part of the heterocyclic ring. It becomes more significant when two consecutive proline residues link via amide linkage and produce additional configurational constrain to a protein’s folding and stability. In the curr...

Interaction of two solvatochromic fluorescent 1-keto-1,2,3,4-tetrahydrocabazole (KTHC) derivatives, viz. 6,7-dimethoxy-2,3,4,9-tetrahydrocarbazol-1-one (KTHC-67) and its carboxylic acid derivative 2-[(2-methoxy-8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)oxy]acetic acid (MOTHCA), with β-cyclodextrin in aqueous solution has been investigated through stead...

Visceral Leishmaniasis is a fatal parasitic disease and there is an emergent need for development of effective drugs against this neglected tropical disease. We report here development of a novel spirooxindole derivative N-benzyl 2, 2’ α 3, 3’, 5’, 6’, 7’, 7α,α'-octahydro-2methoxycarbonyl-spiro [indole-3, 3’ -pyrrolizidine]-2 one (Compound 4c) whic...

Antimicrobial plant protein purothionin plays a significant role in immunity and microbial defense systems in plants and animals. We showed that the structural integrity of the protein tetramer in aqueous buffer was unstable. However, in the presence of divalent ions, such as calcium and magnesium, the structure remained sufficiently stable and com...

Amyloid β (Aβ) peptide is present as a major component in amyloid plaque that is one of the hallmarks of Alzheimer’s disease (AD). The peptide contains a single tyrosine residue and it has a major implication in the pathology of the disease progression. Current investigation revealed that the tyrosine side chain attained two different critical ster...

Anaemia is a condition that develops due to haemoglobin deficiency and is a common blood disorder. Several synthetic drugs have already been used, however, low income group people are often unable to afford the drugs. Use of the plant extract of Hygrophila spinosa T. anders, known as Kulekhara for anaemic condition is a traditional practice in Indi...

gamma-Aminobutyric acid (GABA) is a naturally occurring inhibitory neurotransmitter and some of its derivatives showed potential to act as neuroprotective agents. With the aim of developing potential leads for anti-Alzheimer’s drugs, in this study we synthesized a novel GABA derivative, methyl 4-(4-((2-(tert-butoxy)-2-oxoethyl)(4-methoxyphenyl)amin...

‘Click reactions’ are the copper catalysed dipolar cycloaddition reaction of azides and alkynes to incorporate nitrogens into a cyclic hydrocarbon scaffold forming a triazole ring. Owing to its efficiency and versatility, this reaction and the products, triazole-containing heterocycles, have immense importance in medicinal chemistry. Copper is the...

Recognition of multiple functional DNA sequences by a DNA-binding protein occurs widely in nature. The physico-chemical basis of this phenomenon is not well-understood. E. coli Gal repressor, a gene regulatory protein, binds two homologous but non-identical sixteen basepair sequences in the gal operon and interact by protein-protein interaction to...

Photophysical studies on binding interactions of a therapeutically important drug, 9-aminoacridine hydrochloride hydrate (9AA-HCl) with serum proteins, bovine serum albumin (BSA) and human serum albumin (HSA), have been performed using several low and high resolution spectroscopic techniques in conjunction with molecular modeling, which disclose so...

Acetate anion plays an important role in several biochemical functions such as enzyme reaction, antibody response and action of receptor molecules. This investigation reports the synthesis and molecular details of a unique receptor, 2-Amino-N-(2-amino-benzyl)-benzamide (R) that senses selectively acetate via simultaneous involvement of one aromatic...

The human proteome contains a significant number of intrinsically disordered proteins (IDPs). They show unusual structural features that enable them to participate in diverse cellular functions and play significant roles in cell signaling and reorganization processes. In addition, the actions of IDPs, their functional cooperativity, conformational...

Fluorescence emission and anisotropy are widely used to measure the binding parameters and kinetic behavior of reactions that cause a change in the rotational time of a fluorescent molecule. We report here fluorescence emission and anisotropy behavior of a newly synthesized novel naphthalene base fluorophore (methyl 3-[(6-{[2-(tert-butoxy)-2-oxoet...

Allostery is a direct and efficient way of regulating biomacromolecule function. The allosteric modulators can fine-tune protein mechanics. Therefore, targeting of allosteric sites is gaining attention as a strategy in drug design. However, the experimental approaches provide a limited degree of characterization of new allosteric sites. Computation...