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43 articles for “molecular interaction energy”
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Grid based docking study of some 2-(4-methylsulfonyl phenyl) pyrimidine derivatives (designed after QSAR studies) with Cyclooxygenase
Abstract: Molecular docking helps in studying drug/ligand or receptor/ protein interactions by identifying the suitable active sites in protein, obtaining the best geometry of ligand-receptor complex and calculating the energy of interaction for different ligands to design more effective ligands. In Grid based docking, after unique conformers of the ligand are generated, the receptor cavity of interest is chosen and a grid is generated around the cavity. Cavity points are found …
Published in International Journal of Antibiotics · Vol. 1, Issue 1, 2024 · pp. 23–41 Read article
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Structural Analyses of SoxY and SoxZ Proteins from Epsilonproteobacterium Sulfurimonas denitrificans: A Structural Bioinformatics Approach
Abstract: Abstract:Molecular level participation of epsilonproteobacteria for the global sulfur oxidation phenomena is an essential zone to be indulged with. Epsilonproteobacteria aids in the microbial sulfur metabolism both at and beneath the seafloor. For the recycling of the inorganic sulfur compounds, microbial redox reactions are one of the responsible and most important reactions to maintain the environmental sulfur balance. These reactions are carried out by phylogenetically diverse sets of microorganisms. The …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 5, Issue 1, 2015 · pp. 35–44 Read article
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Phase Behaviour Study of a Mesogen in a Solvent Role of Molecular Rigidity and Configurational Entropy
Abstract: The phase behaviour of a nematogen 4’-n-pentyloxy-4-biphenylcarbonitrile (POBPCB) has been studied with respect to the translational and orientational motions. The charges of atoms and their dipole moments have been estimated by implementing the complete neglect differential overlap (CNDO/2) method. The long-range interactions have been analyzed using modified Rayleigh- Schrodinger Perturbation theory together with the multicentred-multipole expansion scheme. The “6- exp” potential function has been considered to study the short-range interactions. …
Published in Research & Reviews : Journal of Physics Read article
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In Silico Study on Estrogens Receptor Modulators as Anti-cancer Agents
Abstract: The clinical selective estrogen receptor modulator tamoxifen is most commonly used drug for the treatment of estrogen positive breast cancer and has been preventing lives worldwide. The pioneering drug; tamoxifen used in both treatment and prevention of estrogen positive breast cancer and also addressing new research for selective estrogen receptor modulators (SERMs). Based on these for current study 20 tamoxifen derivatives has been designed for in silico study. For the …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 5, Issue 3, 2018 · pp. 41–54 Read article
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The Characteristics of Square-Well Fluid Transport Coefficients
Abstract: The transport coefficients of the hard-sphere system were first computed by Alder, providing foundational insight into the microscopic origins of viscosity, diffusion, and thermal conductivity in simple fluids. Building on this framework, Evans derived a generalized Langevin equation to describe the time evolution of dynamical variables, incorporating memory effects and non-Markovian behavior in molecular motion. These theoretical developments established a bridge between microscopic interactions and macroscopic transport properties. When an …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 3, 2025 · pp. 33–44 Read article
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In Silico Molecular Docking Studies of Phytoconstituents Identified in Curcuma zedoaria Rosc. on Acetylcholinesterase: An Enzyme Target for Anti Alzheimer’s Activity
Abstract: Alzheimer’s disease (AD) is a chronic, progressive and disabling organic brain disorder characterized by disturbances of multiple cortical functions. Acetylcholinesterase (AChE) inhibition is thought to be a promising approach towards the treatment of AD. The aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in Curcuma zedoaria Rosc. against AChE for anti-Alzheimer’s activity. In this perspective, phytoconstituents like bisdemethoxy curcumin, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 3, 2019 · pp. 9–14 Read article
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Nutrient Sensing and Microbiota Crosstalk: Driving Determinants Shaping Metabolic Stability and Adaptive Physiology for Animal Health
Abstract: Nutrient sensing is a fundamental cellular process that enables animals to adapt to fluctuating dietary inputs while maintaining metabolic homeostasis and health. Recent advances reveal that the gut microbiota functions as an active metabolic partner, producing bioactive metabolites that directly influence host nutrient-sensing pathways and downstream cellular responses. This review synthesizes current knowledge on the integration of key signalling networks, including adenosine monophosphate activated protein kinase (AMPK), mechanistic target of …
Published in International Journal of Molecular Biotechnological Research · Vol. 4, Issue 2, 2026 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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Polypropylene Fibres in Cementitious Composites: A Critical Review of Polymer Structure, Processing, Interfacial Behaviour and Performance
Abstract: Polypropylene (PP) fibres are widely used as secondary reinforcement in cementitious composites, yet their performance is governed as much by polymer structure and interfacial chemistry as by dosage. This review synthesises 50 primary sources (2003-2025, concentrated post-2015) to examine how PP molecular structure, fibre-manufacturing history, morphology, surface properties and environmental ageing govern fibre-matrix interaction and multiscale composite performance. Isotacticity, molecular weight, crystallinity and drawing ratio are shown to set the …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Molecular structure, Vibrational spectroscopic, HOMO, LUMO, NBO, and NLO studies of 4-Cyano-2-methoxybenzenesulfonyl chloride
Abstract: The vibrational spectroscopic studies of 4-Cyano-2-methoxybenzenesulfonyl Chloride (4C2MBSC) were carried out. 4C2MBSC and its derivatives present in many biologically active compounds. The spectroscopic properties and chemical significance in particular, sulfonyl chloride and its derivatives have been studied extensively by spectroscopic (FTIR spectra) and theoretical methods. The infrared spectrum of this compound was recorded in condensed states. The molecular geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), first …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 9, Issue 2, 2018 · pp. 8–18 Read article
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Molecular Interaction Study of Glycine in Aqueous Lactose Solution Using Volumetric, Acoustic and Viscometric Methods at Different Temperatures
Abstract: Normal 0 false false false EN-US X-NONE X-NONE Density, viscosity, sound speed and refractive index of glycine in aqueous lactose solution at varying concentrations from 0.1035 to 1.0345 m at 298, 308, and 318 K have been determined using precalibrated bycapillary pycnometer, Ostwald’s viscometer and single frequency ultrasonic interferometer at 2 MHz frequency respectively. The derived acoustic parameters like apparent molal volume( ), apparent molal compressibility( ), specific acoustic impedance …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 3, Issue 1, 2012 · pp. 17–27 Read article
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Gold Nanoparticle Size, Biodistribution, and Toxicity: Insights from DualEnergy CT
Abstract: Dual-energy and spectral computed tomography (CT) have emerged as powerful platforms for noninvasive, quantitative mapping of nanoparticle biodistribution in vivo. By exploiting the energy-dependent attenuation profiles of high-atomic-number (high-Z) materials, these systems enable material decomposition and element-specific imaging, thereby distinguishing nanoparticle signals from those of soft tissues and conventional iodinated contrast agents. Photon-counting spectral CT further enhances this capability by binning individual photons into multiple energy channels, improving spatial resolution, …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 2, 2025 · pp. 22–34 Read article
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Fluorescence of Compose to Justify Illumination Informatics
Abstract: This article has written from descriptive issues on fluorescence of compose to justify illuminationinformatics. Subjective has been modified from standards of bio-chemical stipulation, where respect has been typified patented by yes/no said, so forth, has lime lighted to adjunct prosecution of singlemolecule adaptation, which has been better sensing apt to rescue rich information than earlier.Progress of different spectroscopic techniques has advanced fluorescence to secure spectrofluorimetry to imply towards biochemistry, electronics …
Published in Journal of Nuclear Engineering & Technology · Vol. 11, Issue 1-2, 2021 · pp. 35–41 Read article
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Preparation and characterization of High-performance ZnO/PVB Nanocomposite films for UV-shielding and Optoelectronics
Abstract: Zinc oxide nanoparticles can be incorporated into polymer matrices to create materials for various high-performance engineering applications. In this study, zinc oxide nanoparticles were reinforced at different loadings (0.5, 1.0, 0.5, 1.0, 1.5, and 2.0 wt.%) in polyvinyl butyral matrix to synthesize nanocomposite films using the solution casting method. The impact of zinc oxide nanofiller on the morphology and ultraviolet-shielding performance of polyvinyl butyral nanocomposite films was evaluated using various …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 27, Issue 3, 2025 · pp. 35–53 Read article
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A Computational Study to Elucidate the Phytochemicals as An Antagonist Against Pruritis in Psoriasis
Abstract: Objective: Psoriasis is a chronic, non-contagious, auto-immune skin disorder that causes inflammation, pain, and itching in the affected areas. The etiology of this condition is not entirely understood, and while there are treatments available to manage the symptoms, there is currently no cure. The Transient receptor potential cation channel, subfamily Vanillin, member 3 (TRPV3), present in keratinocytes, allegedly had a part in the development of psoriasis-related pain and itching. Specifically, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 49–61 Read article
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Ab Initio and Density Functional Theory Studies on D-Serine
Abstract: The Hartee-Fock and density functional method (B3LYP) with 6–311++G (d, p) basis set were employed to study the structural and spectroscopic properties of amino acid D-serine in ground state. The structural and vibrational parameters of amino acid D-serine were obtained using optimised conformer. Using Vibrational Energy Distribution Analysis (VEDA) 4 program and theoretically obtained FTIR and FT-Raman data complete assignment of vibrations and analysis of fundamental modes of the compound …
Published in Research & Reviews : Journal of Physics · Vol. 9, Issue 3, 2020 · pp. 29–45 Read article
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Computational Molecular Docking Studies to Design Novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)-1H- indol-5-ol Derivatives for Estrogen Receptor Alfa in AF-2 Domain
Abstract: The present manuscript describes the designing of novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)- 1H-indol-5-ol derivatives as specific estrogen receptor alfa modulators and their screening by docking studies to determine the binding interaction for the best-fit conformations in the binding site of the ERα receptor. Based on the results of docking studies, the selected ligands reveal the all- important functional groups of the ligands that interact with active amino acid residues in the …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 12, Issue 3, 2025 · pp. 15–49 Read article
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Virtual Screening of Novel 2-substituted -5-hydroxy-1- (2-methyl-3-morpholinopropyl)-1H-indole-3- carboxamide Derivatives for Estrogen Receptor alpha in AF-2 domain for effective Anticancer Treatment
Abstract: Present manuscript describes designing of novel 2-substituted -5-hydroxy-1-(2-methyl-3- morpholinopropyl)-1H-indole-3-carboxamide derivatives as specific ERα modulators, discuss the selection criteria for 1ERR, several interactions between the ligand and the amino acid residues that would probably elicit fruitful modulation of the receptor. Accordingly, a ligand was observed to yield Gscore of -10.016 which was found comparable with the standard ligand Raloxifene (-11.869). The present work has been designed to discover some novel 2-substituted …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 12, Issue 2, 2025 · pp. 31–55 Read article
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METAL NANOPARTICLE: SYNTHESIS, PROPERTIES, AND THEIR DERMATOLOGICAL AND COSMETIC IMPACTS
Abstract: Nanoparticles (NPs) are materials with dimensions under 100 nm and various shapes, such as spheres and rods. Their advancement offers transformative potential in medical and healthcare fields. The increased application of NPs across molecular biology, chemistry, medicine, and material science reflects their growing importance. Due to their large surface area, NPs enhance substance delivery through the skin, benefiting cosmetic applications by improving penetration, efficacy, and targeted delivery of active ingredients.With …
Published in Recent Trends in Cosmetics · Vol. 2, Issue 2, 2025 · pp. 1–6 Read article
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Energy Time Scale Theory
Abstract: Time is the scale for the measurement of the various activities happening in the whole universe. Therefore, it also can be commented that, "Time is the scale for the measurement of the rate of the change of the energy from one form to another into its various states. That means the range of the various states of the energy starts from string and waves and reaches up to quantum particles, …
Published in International Journal of Universe · Vol. 1, Issue 2, 2025 · pp. 01–07 Read article