This investigation employs Molecular Electron Density Theory (MEDT) to elucidate the stereoselective (4+2) cycloaddition between 1-(furan-2-yl)propan-1-one and 1-R-1H-pyrrole-2,5-dione, combining mechanistic and pharmacological analyses. DFT calculations at the M06/6-311++G(d,p) level identified six distinct reaction pathways, revealing the exo cycloadduct as the thermodynamically favored product, consistent with experimental observations. Transition state analysis through NCI revealed stabilizing CH-π and van der Waals interactions governing the exo preference. Beyond mechanistic insights, the derived norcantharimide analogues exhibit promising anticancer potential, with strong binding affinities against hematological malignancy targets. SwissADME profiling confirmed optimal drug-likeness (QED > 0.6, TPSA < 100 Ų) and low hepatotoxicity risk. Notably, molecular dynamics simulations established exceptional stability for lead compound P2d (RMSD 75%) to key catalytic residues. These integrated computational results position these derivatives as viable candidates for blood cancer therapeutics, merging rigorous mechanistic understanding with preclinical potential assessment.

Curcumin loading capacity of polyethylene glycol (PEG) functionalized graphene and graphene oxides are investigated using molecular dynamics and Monte Carlo (MC) adsorption locator simulations. These simulation methods were performed as a function of oxidation extent to study the effect of functional groups on curcumin loading and release properties. Adsorption locator energy calculations suggest that the curcumin drug molecule prefers to adsorb at the less oxidized sites of graphene oxide. One of the phenolic rings of curcumin drug prefers to have a planar interaction with graphene and graphene oxide framework due to the pi-pi interaction. Molecular dynamic studies are conducted in aqueous medium under neutral pH. Mean square displacement and radial distribution functions are obtained to determine the nature of the curcumin attachment and release in aqueous medium. The molecular simulations show that separation distance of the curcumin molecule from GO sheet is 4.4 Å. The molecular simulations presented in this work will help to design new synthetic methods of nanocarriers for curcumin delivery applications.

Composites prepared by Single Wall Carbon Nano-tube (SWCNT) as well as Nylon assume a vital part in practical applications as in ultrastrong lightweight materials, vehicle and flying machine parts. In the present work, the influence of aspect proportion (l/d) on the longitudinal Young's modulus (E11) as well as transverse modulus (E22) for the SWCNT/Nylon 66 composite have been critically analyzed through utilizing tools of Molecular Dynamics (MD) simulations. Materials Studio 8.0 simulation software utilized in the current study for finding Young modulus. Aspect proportion (l/d) of used CNT in the composite was ranged from l/d = 5 up to l/d = 30 while the fraction of volume (Vf) of the CNT had been kept constant at 8%. Results demonstrated however that the lengthwise Young's modulus for the current composite increment essentially by expanding the aspect ratio (l/d) of Nano-tube while the change in transverse modulus with fluctuating perspective proportion was not exceptionally noteworthy. The results of the simulation have been consequently matched with the Mori-Tanaka model as well as the Finegan model.

In this paper a molecular dynamics simulation of nano-metric cutting of copper with a diamond tool is presented. MD simulations require the determination of the interaction of the involved atoms through a function of potential for the materials involved in the analysis and the accurate topography of the studied area, leading to high demand of computational time. The models presented are taking into account the cubic lattice of copper, test two different potential functions and at the same time control the computational cost by introducing small models at realistic cutting conditions. This is realized by a novel code developed and allows focusing on the influence of several processes and modeling parameters on the outcome of the simulations. Models with and without thermostat atoms are investigated and the influence of cutting conditions and cutting tool geometry on chip morphology, cutting forces and cutting temperatures are studied.

Epoxy material being a key in a wide range of applications has become a center of attraction for interdisciplinary research. However, the limitations so far reported in using this material has led to the development of some new pitches such as Polyacetal and Araldite. Polyacetal being currently employed in bushes, wipers, gears, etc. while Araldite composites with a potential of delivering some august properties can be an alternative approach to the former. In this work, a comparative study is carried out on the me-chanical attributes of Polyacetal and Araldite (Epoxy) material. Various ASTM standard specimens casted with these materials are subjected to some exploratory assessments such as Tensile Test, Izod Impact Test, Charpy Impact Test, Three-point Bending Test and Vicker’s Hardness Test in order to determine the respective properties.