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Insufficient and inability to maintain erection in male for satisfactory sexual performance remains global challenge among couples. The identification of phosphodiesterase-5 (PDE-5) antagonist in the pathogenesis of erectile dysfunction has improved the search for therapeutic agents for the management of this sexual dysfunction. Here in, bioactive compounds from Aframomum melegueta were virtually screened against PDE-5 using Schrodinger suite 2017-1 as computational tool. The lead compound was further validated in comparison with sildenafil by performing 100 ns molecular dynamics (MD) simulation using Desmond. Among 109 bioactive compounds screened, nine (9) molecules were predicted as potent inhibitors of PDE-5 with binding affinities comparable to the co-crystalized ligand (sildenafil). 1,7-bis(3,4-dihyroxy-5-methoxyphenyl)heptane-3,5-diyldiacetate was observed to have the best docking score (-11.522 kcal/mol) among the hit compounds which is very close to the co-crystalized ligand (-11.872 kcal/mol). Validation using pharmacophore hypothesis and QSAR modeling further confirmed the prediction of the hit compounds with fitness score ranging from 0.754 to 2.605 and predicted pIC50 of 3.835 to 7.976 µM. All the hit compounds obeyed Lipinski's rule of five and within the reference range of the pharmacokinetics parameters. The MD simulation result predicted the stability of 1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptane-3,5-diyldiacetate-PDE-5 complex comparable to the sildenafil-PDE-5 complex. The outcome of this study predicted nine molecules from A. melegueta as potent PDE-5 antagonists which required isolation and experimental validation for the management of erectile dysfunction. [ABSTRACT FROM AUTHOR]

Purpose: To investigate the pharmacokinetic properties and inhibitory binding interaction between naturally occurring phytochemicals and a mutated human estrogen receptor (hERa) using an in silico approach. Methods: Naturally occurring small molecules, viz, myricetin, catechin, pinobanksin, pinocembrin, gelagin and pinostrobin, were investigated for their drug-likeness and pharmacokinetic properties. After that, molecular docking was used to study their binding affinities to Y537S (Tyr537Ser: a mutated estrogen receptor alpha, prominent in metastatic breast cancers). The structure of the ligand-binding domain (LBD) of human estrogen receptor was retrieved from Protein Data Bank while the structures of the studied compounds were collected from PubChem database. Using Schrodinger docking studio, the binding interactions of each phytochemical were investigated with the mutated estrogen receptor. Results: All studied compounds were observed to be drug-like with good physicochemical properties. Myricetin, catechin, pinobanksin, pinocembrin, gelagin and pinostrobin showed good solubilities in human oral absorption and good intestinal permeability, which are the rate-limiting barriers for oral drug absorption. The distribution of the studied ligands and their plasma protein binding parameters were better than those of tamoxifen, which has previously been reported with high potential binding to albumin. None of the studied compounds showed central nervous system toxicity. The binding studies revealed good inhibition of the LBD of Y537S-hERa. This is a targeted approach to selectively inhibit this receptor which has been reported to confer ligand-independent functions to ERa. This inhibition prevents downstream signaling and metastasis, rendering breast cancer cells harboring such mutations susceptible to apoptosis upon treatment with endocrine therapies. Conclusion: The compounds have the potential to mitigate de novo resistance in breast cancer cells harboring mutated estrogen receptors and should be further investigated as they are promising for oral delivery. [ABSTRACT FROM AUTHOR]

We prove an asymptotic expansion for the eigenvalues and eigenfunctions of Schrödinger-type operator with a confining potential and with the principle part of a periodic elliptic operator in divergence form. We compare the spectrum to the homogenized operator and characterize the corrections up to arbitrarily high order. [ABSTRACT FROM AUTHOR]

Uridine 5′-diphospho-glucuronosyltransferases (UGTs) have been considered as a family of enzymes responsible for the glucuronidation process, a crucial phase II detoxification reaction. Among the various UGT isoforms, UGTs A10 and B7 have garnered significant attention due to their broad substrate specificity and involvement in the metabolism of numerous compounds. Recent studies have suggested that certain vitamins may exert inhibitory effects on UGT activity, thereby influencing the metabolism of drugs, environmental toxins, and endogenous substances, ultimately impacting their biological activities. In the present study, the inhibition potential of vitamins (A, B1, B2, B3, B5, B6, B7, B9, D3, E, and C) on UGT1A10 and UGT2B7 was determined using in silico and in vitro approaches. A 3-dimensional model of UGT1A10 and UGT2B7 enzymes was built using Swiss Model, ITASSER, and ROSETTA and verified using Ramachandran plot and SAVES tools. Molecular docking studies revealed that vitamins interact with UGT1A10 and UGT2B7 enzymes by binding within the active site pocket and interacting with residues. Among all vitamins, the highest binding affinity predicted by molecular docking was − 8.61 kcal/mol with vitamin B1. The in vitro studies results demonstrated the inhibition of the glucuronidation activity of UGTs by vitamins A, B1, B2, B6, B9, C, D, and E, with IC50 values of 3.28 ± 1.07 µg/mL, 24.21 ± 1.11 µg/mL, 3.69 ± 1.02 µg/mL, 23.60 ± 1.08 µg/mL, 6.77 ± 1.08 µg/mL, 83.95 ± 1.09 µg/ml, 3.27 ± 1.13 µg/mL and 3.89 ± 1.12 µg/mL, respectively. These studies provided the valuable insights into the mechanisms underlying drug-vitamins interactions and have the potential to guide personalized medicine approaches, optimizing therapeutic outcomes, and ensuring patient safety. Indeed, further research in the area of UGT (UDP-glucuronosyltransferase) inhibition by vitamins is essential to fully understand the clinical relevance and implications of these interactions. UGTs play a crucial role in the metabolism and elimination of various drugs, toxins, and endogenous compounds in the body. Therefore, any factors that can modulate UGT activity, including vitamins, can have implications for drug metabolism, drug-drug interactions, and overall health. [ABSTRACT FROM AUTHOR]

QBism’s foundational statement that “the outcome of a measurement of an observable is personal” is in the straight contraversion with Ozawa’s Intersubjectivity Theorem (OIT). The latter (proven within the quantum formalism) states that two observers, agents within the QBism terminology, performing joint measurements of the same observable A on a system S in the state ψ should get the same outcome A = x. In Ozawa’s terminology, this outcome is intersubjective and it can’t be treated as personal. This is the strong objection to QBism which can’t survive without updating its principles. The essential aspect in understanding of the OIT-impact on QBism’s foundations takes the notion of quantum observable. This paper comprises the complementary discussion highlighting the difference between the accurate, von Neumann, and inaccurate, noisy, quantum observables which are represented by PVMs and POVMs respectively. Moreover, we discuss the OIT-impact on the Copenhagen interpretation of quantum mechanics. [ABSTRACT FROM AUTHOR]

We consider, for h,E>0, the semiclassical Schrödinger operator -h²Δ+V-E in dimension two and higher. The potential V, and its radial derivative $\dell_{r}V$ are bounded away from the origin, have long-range decay and V is bounded by r-δ near the origin while $\dell_{r}V$ is bounded by r-1-δ, where 0≤δ≤4(2-√-1). In this setting, we show that the resolvent bound is exponential in h-1, while the exterior resolvent bound is linear in h-1. [ABSTRACT FROM AUTHOR]

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We present Strands , a new technique with an efficient implementation to find numerical solutions of the time-independent two-dimensional Schrödinger equation accurately and efficiently. In this technique we approximate the eigenfunction on each grid line on the domain as a linear combination of well-chosen basis functions. This approximation translates the problem into a relatively small sparse eigenvalue problem. [ABSTRACT FROM AUTHOR]

This study aimed at evaluating the inhibitory potential of bioactive compounds from C. monnieri and predicting lead compounds for achieving and maintaining penile erection through computational models. A total of 79 compounds were retrieved for the plant through public repositories, phosphodiesterase-5 (PDE-5) was retrieved from the data bank for proteins (PDB). The molecular docking, free binding energy calculation, pharmacophore modeling and molecular dynamic simulation were performed using Schrodinger suite (2017–1). The quantum chemical calculation was also carried out with Spartan 14 computational software. Among the 79 compounds virtually screened against Phosphodiesterase-5 (PDE-5), eight (8) bioactive compounds showed potent antagonist against PDE-5 with varying binding scores comparable to that of Sildenafil (co-crystalized ligand). Monnieriside (−10.625 kcal/mol), Diosmetin (−10.041 kcal/mol and Isogosferol (−10.038 kcal/mol) were observed to have the best docking score comparable with Sildenafil (−11.872 kcal/mol). The fitness score range of 0.982–1.941 confirmed the validation of the docking scores using e-pharmacophore hypothesis. The result of the MD simulation reveals better stability of hit compound-protein complex (Monnieriside A-PDE-5) compared with the Sildenafil-PDE-5 complex. None of the hit compounds violated more than one rule of five and within the reference range for pharmacokinetics parameters. The quantum mechanics estimation revealed the hit molecules possess proton accepting and donating potential therefore, possess antagonistic potential. Based on the results from this study, the three top binding compounds may be predicted as potent inhibitors of PDE-5 and could use as lead compound for discovery of potent drugs for erectile dysfunction.

By modifying a Kuksin's estimate, the coefficients of a one-dimensional quasi-periodic linear Schrödinger equation can be reduced to constants, and thus, the existence of the quasi-periodic solutions is obtained. Moreover, for the reduced system, the boundedness, the blowup and the specific form of the quasi-periodic solutions are analyzed in detail, via the depiction of the phase portrait with respect to the pseudo-time in R 3 and the growth of solutions from the spectrum theory of the associated lattice Schrödinger operator numerically. The result is based on infinite-dimensional KAM theory and bifurcation theory, which is original. The reduction techniques can also be used to the Ginzburg–Landau equation, which can be applied to traffic flow hydrodynamics. The solitary wavelike quasi-periodic solutions obtained can be further refined and applied to optical soliton communication. [ABSTRACT FROM AUTHOR]

Superconductivity is reformulated as a phenomenon in which a stable velocity field is created by a U (1) phase neglected by Dirac in the Schrödinger representation of quantum mechanics. The neglected phase gives rise to a U (1) gauge field expressed as the Berry connection from many-body wave functions. The inclusion of this gauge field transforms the standard particle-number non-conserving formalism of superconductivity to a particle-number conserving one with many results of the former unaltered. In other words, the new formalism indicates that the current standard one is an approximation that effectively takes into account this neglected U (1) gauge field by employing the particle-number non-conserving formalism. Since the standard and new formalisms are physically different, conflicting results are predicted in some cases. We reexamine the Josephson relation and show that a capacitance contribution of the Josephson junction to the U (1) phase is missing in the standard formalism, and inclusion of it indicates that the standard theory actually does not agree with the experiment while the new one does. It is also shown that the dissipative quantum phase transition in Josephson junctions predicted in the standard theory does not exist in the new one in accordance with a recent experiment (Murani et al 2020 Phys. Rev. X 10 021003). [ABSTRACT FROM AUTHOR]

We start with a methodological analysis of the notion of scientific theory and its interrelation with reality. This analysis is based on the works of Helmholtz, Hertz, Boltzmann, and Schrödinger (and reviews of D'Agostino). Following Helmholtz, Hertz established the "Bild conception" for scientific theories. Here, "Bild" ("picture") carries the meaning "model" (mathematical). The main aim of natural sciences is construction of the causal theoretical models (CTMs) of natural phenomena. Hertz claimed that a CTM cannot be designed solely on the basis of observational data; it typically contains hidden quantities. Experimental data can be described by an observational model (OM), often based on the price of acausality. CTM-OM interrelation can be tricky. Schrödinger used the Bild concept to create a CTM for quantum mechanics (QM), and QM was treated as OM. We follow him and suggest a special CTM for QM, so-called prequantum classical statistical field theory (PCSFT). QM can be considered as a PCSFT image, but not as straightforward as in Bell's model with hidden variables. The common interpretation of the violation of the Bell inequality is criticized from the perspective of the two-level structuring of scientific theories. Such critical analysis of von Neumann and Bell no-go theorems for hidden variables was performed already by De Broglie (and Lochak) in the 1970s. The Bild approach is applied to the two-level CTM-OM modeling of Brownian motion: the overdamped regime corresponds to OM. In classical mechanics, CTM=OM; on the one hand, this is very convenient; on the other hand, this exceptional coincidence blurred the general CTM-OM structuring of scientific theories. We briefly discuss ontic–epistemic structuring of scientific theories (Primas–Atmanspacher) and its relation to the Bild concept. Interestingly, Atmanspacher as well as Hertz claim that even classical physical theories should be presented on the basic of two-level structuring. [ABSTRACT FROM AUTHOR]

Quantum mechanics teaches that before detection, knowledge of particle position is, at best, probabilistic, and classical trajectories are seen as a feature of the macroscopic world. These comments refer to detected particles, but we are still free to consider the motions generated by the wave equation. Within hydrogen, the Schrodinger equation allows calculation of kinetic energy at any location, and if this is identified as the energy of the wave, then radial momentum, allowing for spherical harmonics, becomes available. The distance across the real zone of radial momentum is found to match semi-integer wavelengths of the adjusted matter wave, consistent with what is expected from a standing wave condition. The approach is extended to include orbital motions, where it is established that the underlying wave, which has direction and wavelength at each location, forms a series of connected trajectories, which are shown to be ellipses orientated at various angles to the equatorial plane. This suggests that wave trajectories, rather than particle trajectories, are still a feature of the hydrogen atom. The finding allows the reason for the coincidence between energy results derived by Sommerfeld's classical trajectories and the Schrodinger wave equation to be appreciated. The result has implications when the relativistic situation is considered, as Sommerfeld's correct deduction of the relativistic energy levels of hydrogen well before Dirac derived his wave equation has long been somewhat puzzling. [ABSTRACT FROM AUTHOR]

The needs of interpretation through art in relation to the theories belonging to Quantum Physics begin to be a daily activity. An interesting number of artists have analized from multiple possibilities the paradox devised by Erwin Schrödinger in 1935, being known as thought experiment of Schrödinger's cat. This proposal deals with the probability that two different realities are simultaneously superimposed, which leads us to suppose that the cat is both alive and dead at the same time. From here, theories such as the uncertainty principle, decoherence and mesoscopic states are installed. The main format for analyzing the Schrödinger's paradox has been formalized under the multimedia installations of JoAnn Kuchera-Morin and Gabriela Prochazka. In the plastic sections, there are the works of Johan Thom and David Shrigley, while in the video creation there is the project of Roser Teresa Gerona Ribas. [ABSTRACT FROM AUTHOR]

Two pioneers of quantum mechanics, Erwin Schrödinger and Werner Heisenberg, were both nominated by Paul Dirac for election to the Royal Society in 1945. At first there was considerable opposition to Heisenberg's election from Max Born, Rudolf Peierls and Francis Simon. These three physicists were all refugees from Germany who had reservations about Heisenberg's activities in World War II. Born gave strong support to Schrödinger's nomination but this was not the case with Peierls and Simon. In time, the opposition became more muted and Schrödinger was elected a Foreign Member in 1949. Heisenberg's subsequent efforts to rebuild science in West Germany and in Europe after the war were welcomed, and he was eventually elected a Foreign Member in 1955. [ABSTRACT FROM AUTHOR]

Las necesidades de interpretación mediante el arte hacia las teorías pertenecientes a la Física Cuántica empiezan a resultar una actividad cotidiana. Un interesante número de creadores se han acercado desde múltiples posibilidades a la paradoja ideada por Erwin Schrödinger en 1935, siendo conocida como el experimento mental del gato de Schrödinger. En esta propuesta se aborda la probabilidad de que dos realidades diferentes se encuentren en superposición de manera simultánea, lo que induce a suponer que el gato se encuentre tanto vivo como muerto a la vez. A partir de aquí, se instalan constantes como el principio de la incertidumbre, la decoherencia y los estados mesoscópicos. El principal formato para analizar la paradoja de Schrödinger se ha aplicado mediante las instalaciones multimedia de JoAnn Kuchera-Morin y Gabriela Prochazka. En los apartados plásticos, se encuentran los trabajos de Johan Thom y David Shrigley, mientras que en la creación videográfica destaca el proyecto de Roser Teresa Gerona Ribas.

We examine the three-component coupled nonlinear Schrodinger equation that is used for the propagation of pulses to the nonlinear optical fiber. Multi-component NLSE equations have gained popularity because they can be used to demonstrate a vast array of complex observable systems as well as more kinetic patterns of localized wave solutions. The solutions are obtained by using the generalized exponential rational function method, a relatively new integration tool. We extract various optical solitons in different forms. Moreover, exponential, periodic solutions and solutions of the hyperbolic type are guaranteed. In addition to providing previously extracted solutions, the used approach also extracts new exact solutions and is beneficial for elucidating nonlinear partial differential equations. The graphs of different shapes are sketched for the attained solutions and some physical properties- are raised. The reported solutions in this work are new as they are compared to earlier similar studies. The results of this paper show that the used method is effective at improving the nonlinear dynamical behavior of a system. The findings show that the computational approach taken is successful, simple, and applicable even to complicated phenomena. [ABSTRACT FROM AUTHOR]

By { T t a } t > 0 we denote the semigroup of operators generated by the Friedrichs extension of the Schrödinger operator with the inverse square potential L a = − Δ + a | x | 2 defined in C c ∞ (ℝ n ∖ { 0 }). In this paper, we establish weighted L p -inequalities for the maximal, variation, oscillation and jump operators associated with { t α ∂ t α T t a } t > 0 , where α ≥ 0 and ∂ t α denotes the Weyl fractional derivative. The range of values p that works is different when a ≥ 0 and when − (n − 2) 2 4 < a < 0. [ABSTRACT FROM AUTHOR]

Ofrecemos un estudio introductorio del papel que tuvo el concepto de partícula en los artículos fundacionales de la mecánica cuántica. Nos centramos en el período 1925-1927, lo que incluye el análisis de los primeros trabajos de Heisenberg, Born, Jordan, Schrödinger y Dirac, y también las primeras formulaciones de la complementaridad de Bohr. Nuestro objetivo es discutir hasta qué punto se puso en duda entre los creadores de la nueva teoría, justo en el momento de su creación y cuando aún no existía una interpretación consensuada ni establecida, el concepto de partícula. Posteriores desarrollos, como la teoría cuántica de campos, pusieron la vigencia de ese concepto bajo sospecha. Mostramos que un análisis historiográfico articulado mediante este concepto permite caracterizar la relación que los distintos autores de la mecánica cuántica mantuvieron con la visualización de los procesos atómicos. En algunos casos, como el de Heisenberg, su evolución es especialmente significativa. Asimismo, también citaremos algunos fragmentos donde los autores considerados reclaman para sí el legado de la antigua teoría cuántica, tratando de legitimar sus propios desarrollos a partir de su coherencia con los primeros descubrimientos de los Planck, Einstein o De Broglie. De prácticamente todos ellos hemos encontrado textos en este sentido.

The African nutmeg (Monodora myristica) is a medically useful plant. We, herein, aimed to critically examine whether bioactive compounds identified in the extracted oil of Monodora myristica could act as antimicrobial agents. To this end, we employed the Schrödinger platform as the computational tool to screen bioactive compounds identified in the oil of Monodora myristica. Our lead compound displayed the highest potency when compared with levofloxacin based on its binding affinity. The hit molecule was further subjected to an Absorption, Distribution, Metabolism, Excretion (ADME) prediction, and a Molecular Dynamics (MD) simulation was carried out on molecules with PubChem IDs 529885 and 175002 and on three standards (levofloxacin, cephalexin, and novobiocin). The MD analysis results demonstrated that two molecules are highly compact when compared to the native protein; thereby, this suggests that they could affect the protein on a structural and a functional level. The employed computational approach demonstrates that conformational changes occur in DNA gyrase after the binding of inhibitors; thereby, this resulted in structural and functional changes. These findings expand our knowledge on the inhibition of bacterial DNA gyrase and could pave the way for the discovery of new drugs for the treatment of multi-resistant bacterial infections. [ABSTRACT FROM AUTHOR]

Plumeriarubra is an ornamental tree of Apocynaceae family. Plumeria rubra is a flowering plant. Flowers are very fragrant, commonly red pink or purple middle rich with yellow. Cancer is characterized through uncontrolled cell division through overcoming the numerous cell signalling pathways. Thus targeting the signalling pathway at various sites can lead to development of potential anticancer molecules. With this rational CDK2 receptors involved in cell cycle pathway was selected for the purpose of in silico analysis. Natural Products has a renowned history in cancer therapeutics. Plant derived anticancer leads have been reported since 1950. Extensive literature survey suggested that Plumeria rubra is explored for their chemical constituents along with their anticancer potential. Reported phytoconstituent i.e. rubranonoside of this plant was subjected to docking to summarise the docking scores, hydrogen bond, electrostatic bond and various decesive factors governing the protein ligand interaction. This report can be helpful further in designing in vitro and in vivo evaluations of the anticancer activity of rubranonoside. [ABSTRACT FROM AUTHOR]

In this work, I explore the concept of quantization as a mapping from classical phase space functions to quantum operators. I discuss the early history of this notion of quantization with emphasis on the works of Schrödinger and Dirac, and how quantization fit into their overall understanding of quantum theory in the 1920's. Dirac, in particular, proposed a quantization map which should satisfy certain properties, including the property that quantum commutators should be related to classical Poisson brackets in a particular way. However, in 1946, Groenewold proved that Dirac's mapping was inconsistent, making the problem of defining a rigorous quantization map more elusive than originally expected. This result, known as the Groenewold-Van Hove theorem, is not often discussed in physics texts, but here I will give an account of the theorem and what it means for potential ''corrections" to Dirac's scheme. Other proposals for quantization have arisen over the years, the first major one being that of Weyl in 1927, which was later developed by many, including Groenewold, and which has since become known as Weyl Quantization in the mathematical literature. Another, known as Geometric Quantization, formulates quantization in differential-geometric terms by appealing to the character of classical phase spaces as symplectic manifolds; this approach began with the work of Souriau, Kostant, and Kirillov in the 1960's. I will describe these proposals for quantization and comment on their relation to Dirac's original program. Along the way, the problem of operator ordering and of quantizing in curvilinear coordinates will be described, since these are natural questions that immediately present themselves when thinking about quantization. • Schrödinger invoked quantization when arguing for the equivalence of matrix and wave mechanics. • Dirac's approach to quantization assumed an algebraic equivalence between classical and quantum laws. • The Groenewold-Van Hove theorem proves that Dirac's proposal for quantization, if strictly interpreted, is inconsistent. • Weyl quantization and Geometric quantization are prominent proposals for ''correcting'' Dirac's quantization. [ABSTRACT FROM AUTHOR]

We start with a methodological analysis of the notion of scientific theory and its interrelation with reality. This analysis is based on the works of Helmholtz, Hertz, Boltzmann, and Schrödinger (and reviews of D’Agostino). Following Helmholtz, Hertz established the “Bild conception” for scientific theories. Here, “Bild” (“picture”) carries the meaning “model” (mathematical). The main aim of natural sciences is construction of the causal theoretical models (CTMs) of natural phenomena. Hertz claimed that a CTM cannot be designed solely on the basis of observational data; it typically contains hidden quantities. Experimental data can be described by an observational model (OM), often based on the price of acausality. CTM-OM interrelation can be tricky. Schrödinger used the Bild concept to create a CTM for quantum mechanics (QM), and QM was treated as OM. We follow him and suggest a special CTM for QM, so-called prequantum classical statistical field theory (PCSFT). QM can be considered as a PCSFT image, but not as straightforward as in Bell’s model with hidden variables. The common interpretation of the violation of the Bell inequality is criticized from the perspective of the two-level structuring of scientific theories. Such critical analysis of von Neumann and Bell no-go theorems for hidden variables was performed already by De Broglie (and Lochak) in the 1970s. The Bild approach is applied to the two-level CTM-OM modeling of Brownian motion: the overdamped regime corresponds to OM. In classical mechanics, CTM=OM; on the one hand, this is very convenient; on the other hand, this exceptional coincidence blurred the general CTM-OM structuring of scientific theories. We briefly discuss ontic–epistemic structuring of scientific theories (Primas–Atmanspacher) and its relation to the Bild concept. Interestingly, Atmanspacher as well as Hertz claim that even classical physical theories should be presented on the basic of two-level structuring.

Human ribonucleotide reductase (HRR) also known as ribonuceotide diphosphate reductase catalyzes the conversion of ribonucleotide to deoxyribonuceotides which is the rate limiting step in the synthesis of DNA, establishing the enzyme as a vital therapeutic target in discovery of cancer drugs. Hence, this study aimed at predicting HRR inhibitor(s) from Annona muricata bioactive compounds. A library of one hundred and twenty-six (126) compounds from Annona muricata was screened against HRR via the glide model. Eight (8) leads were used for the molecular mechanics generalized born surface area (MM-GBSA), e-pharmacophore, quantitative structural activity relationship (QSAR), pharmacokinetics profile and the top scored compound for molecular dynamics (MD) simulation using the Maestro - Schrödinger suite (2017-1). The quantum mechanics calculation of the lead compounds was carried out using Spartan 10. The results of the molecular docking and MM-GBSA calculation revealed eight (8) lead compounds observed as potent antagonists of HRR with binding affinity ranging from −6.454 kcal/mol to −10.190 kcal/mol which are comparable to the reference drug (Gemcitabine) and co-crystalized ligand. These eight hit compounds showed high fitness score and pIC50 value from the e-pharmacophore and QSAR analysis respectively. The result of the density functional theory of the hit compounds revealed that, EHOMO values range from −5.38 eV to −5.83 eV suggesting the hit molecules as electron donor. This study has predicted eight compounds from A. muricata as inhibitors of HRR with the stability of the top-scored compound (myricetin)-protein complex validated via MD simulation. Hence, in vivo and in vitro experiments are proposed for the discovery of potent therapeutic agents in the management of cancer via human ribonucleotide reductase inhibition.

This paper puts forward an ontology that is indebted to QBism, Kant, Bohr, Schrödinger, the philosophy of the Upanishads, and the evolutionary philosophy of Sri Aurobindo. Central to it is that reality is relative to consciousness or experience. Instead of a single mind-independent reality, there are different poises of consciousness, including a consciousness to which "we are all really only various aspects of the One" (Schrödinger). This ontology helps clear up unresolved issues in the philosophy of science, such as arise from the reification of quantum states or from disregard of the universal context of science, which is human experience. It further helps clear up unresolved issues in the philosophy of mind, in particular the problem of intentionality and the dilemma posed by the mutual inclusion of self and world (Husserl's paradox of human subjectivity). [ABSTRACT FROM AUTHOR]

SARS-CoV-2 is the causative agent of the COVID-19 pandemic. This in silico study aimed to elucidate therapeutic efficacies against SARS-CoV-2 of phyco-compounds from the seaweed, Ulva fasciata. Twelve phyco-compounds were isolated and toxicity was analyzed by VEGA QSAR. Five compounds were found to be nonmutagenic, noncarcinogenic and nontoxic. Moreover, antiviral activity was evaluated by PASS. Binding affinities of five of these therapeutic compounds were predicted to possess probable biological activity. Fifteen SARS-CoV-2 target proteins were analyzed by the AutoDock Vina program for molecular docking binding energy analysis and the 6Y84 protein was determined to possess optimal binding affinities. The Desmond program from Schrödinger's suite was used to study high performance molecular dynamic simulation properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol—6Y84 for better drug evaluation. The ligand with 6Y84 had stronger binding affinities (−5.9 kcal/mol) over two standard drugs, Chloroquine (−5.6 kcal/mol) and Interferon α-2b (−3.8 kcal/mol). Swiss ADME calculated physicochemical/lipophilicity/water solubility/pharmacokinetic properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol, showing that this therapeutic agent may be effective against SARS-CoV-2. [ABSTRACT FROM AUTHOR]

Candida albicans, a prominent fungal infection, induces a wide range of illnesses, ranging from moderate mucosal irritation to fatal systemic problems. The yeast-to-hypha transformation is greatly studied in the C. albicans pathogenicity. It is, nevertheless, an unscrupulous disease that can induce lethal bloodstream infections. Fungi have major applications in industrial, medical and agricultural fields. They are utilized in the synthesis of peptides, micronutrients, metabolites, phenolics and other organic compounds. The current study has incorporated the implementation of bioinformatics techniques to analyse the molecular level binding of Holotricin-3 against the anti-fungal proteins. The findings of the study revealed that Holotricin-3 had highest binding with BgI2p and the findings were further validated by molecular dynamic studies. These observations can be used to implement In vitro experiments. [ABSTRACT FROM AUTHOR]

O presente artigo propõe uma descrição da construção dos objetos literários na experiência humana, tomando como base as ideias de Erwin Schrödinger para a construção da realidade, publicadas em seus escritos filosóficos de 1928 a 1964. Sugere-se que a construção de tais objetos pode ser descrita por um processo parecido com o de resgate de invariantes e a construção de objetos científicos, na abordagem schrödingeriana, mas que essa abordagem não é suficiente para explicar alguns casos. É preciso incluir, então, a conceituação de desfamiliarização, proposta por Viktor Shklovsky em 1917 e revisitada por Sally Banes em 2003. Essa concepção consiste basicamente em tornar estranho o que é familiar, provocando a atenção na sua direção e despertando a consciência, em uma experiência marcante. A desfamiliarização mostra-se adequada para descrever os momentos em que há quebra de expectativas e por vezes também resgate de sensações. Este trabalho explora, ainda, exemplos que ilustram esses processos, estudando trechos de algumas obras de ficção científica, com ênfase em objetos científicos que são resgatados na ficção. Esta análise mostra que esses objetos também sofrem desfamiliarização, e que esta se dá de forma ligeiramente distinta dos objetos cotidianos. Além disso, especificidades do gênero escolhido encontradas em alguns dos trechos examinados sugerem que a desfamiliarização pode ocorrer de maneira peculiar, mais acentuada, na leitura de ficção científica.

In this paper the 2DEG characteristics study of InAlAs/InP based high electron mobility transistor (HEMT) structures with two different channel materials (InAlAs and InGaAs) are presented through self‐consistent solutions of Schrodinger and Poisson equations which results in energy bands, sheet charge density, electric field, sheet resistance and CV charactristics. The 2DEG (two dimensional electron gas) is created at the heterointerface of InAlAs/In(Al,Ga)As due to conduction energy band discontinuity. The 2DEG is realised by the presence of subbands at the quantum well. The subbands represent the wave function of electrons. The innovation of this work is that InAlAs and InGaAs with x = 0.75 composition can be best utilised as channel material due to low bandgaps 0.821 and 0.639 eV respectively towards improved 2DEG density, subbands, channel sheet resistance, electric field in the 2DEG and CV characteristics. The DC characteristics comprised of Id ~ Vg, Id ~ Vd, transconductance, cut‐off frequency, maximum frequency of oscillation are extracted through TCAD simulations followed by experimental validation. The InGaAs/InP based HEMT can be a potential candidate for ultra‐high‐speed microwave and millimetre wave applications. [ABSTRACT FROM AUTHOR]

The African nutmeg (Monodora myristica) is a medically useful plant. We, herein, aimed to critically examine whether bioactive compounds identified in the extracted oil of Monodora myristica could act as antimicrobial agents. To this end, we employed the Schrödinger platform as the computational tool to screen bioactive compounds identified in the oil of Monodora myristica. Our lead compound displayed the highest potency when compared with levofloxacin based on its binding affinity. The hit molecule was further subjected to an Absorption, Distribution, Metabolism, Excretion (ADME) prediction, and a Molecular Dynamics (MD) simulation was carried out on molecules with PubChem IDs 529885 and 175002 and on three standards (levofloxacin, cephalexin, and novobiocin). The MD analysis results demonstrated that two molecules are highly compact when compared to the native protein; thereby, this suggests that they could affect the protein on a structural and a functional level. The employed computational approach demonstrates that conformational changes occur in DNA gyrase after the binding of inhibitors; thereby, this resulted in structural and functional changes. These findings expand our knowledge on the inhibition of bacterial DNA gyrase and could pave the way for the discovery of new drugs for the treatment of multi-resistant bacterial infections.

Serine/threonine kinase 16 (STK 16) is involved in many facets of cellular regulation; activation of STK 16 plays a crucial role in the migration of cancer cells. Therefore, it is a novel target for the discovery of anticancer agents. Herein, virtual screening and dynamics simulation were used to screen a large library of natural compounds against STK 16 using Schrodinger suit 2021-2 and GROMACS 2021.6. The results predicted five molecules with high binding affinity against the target, with NPC132329 (Arcyriaflavin C) and NPC160898 having higher binding affinity and molecular mechanics generalized born surface area (MM/GBSA), suggesting that it is better than the standard inhibitor. The molecular dymanics (MD) simulation studies showed that the STK 16-NPC132329 complex has the lowest root mean square deviation, and STK 16-NPC160898 was the most stable compared with the standard drug and selective STK 16 inhibitor. The minimal fluctuation was observed in the STK 16-NPC132329 and STK 16-NPC160898 complexes based on the root mean square fluctuation trajectory with NPC132329 and NPC160898 forming 2 and 3 hydrogen bonds respectively with the amino acid residue of the target's binding site. Overall, NPC132329 and NPC160898 are better STK 16 inhibitors than the standard drug and selective inhibitor, which can be further studied to discover novel anticancer drugs., (© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

An editorial note by one of us in this journal in 2020, argued in favour of the name Schrödinger–Lichnerowicz formula for the formula, g μ ν ∇ μ ∇ ν + m 2 + R / 4 , for the 'square' of the Dirac operator in curved spacetime since it had been obtained by Schrödinger in 1932 and rediscovered by Lichnerowicz in 1962. However, unfortunately, it overlooked the rediscovery of the formula by Asher Peres in 1963. We briefly recall the context of each of these discoveries and reflect on the naming of mathematical formulae in general and of this formula in particular. [ABSTRACT FROM AUTHOR]

Neste trabalho, apresentamos a analogia óptico-mecânica de Hamilton, que foi utilizada por Schrodinger para obter a famosa equação da mecânica quântica que leva seu nome. A partir desta analogia, mostramos passo a passo como obter a equacão de Schr?dinger (independente e dependente do tempo). Em seguida, discutimos o significado da função de onda e as interpretações propostas durante o desenvolvimento da teoria quântica. Tambem apresentamos solucâes não difrativas para a equacão de Schrodinger baseadas em solucoes ja conhecidas em areas como óptica e acústica. E por fim, damos alguns exemplos de outras analogias que existem entre a óptica e a mecanica quântica.

In this paper we generalize a weak sequential result of [C. Fan, Int. Math. Res. Not. IMRN, 2021 (2021), pp. 4864--4906] to any nonscattering solutions in one dimension. No symmetry assumptions are required for the initial data. [ABSTRACT FROM AUTHOR]

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