Application of a Multilayer Perceptron Artificial Neural Network for the Prediction and Optimization of the Andrographolide Content in Andrographis paniculata

Andrographolide, the principal secondary metabolite of Andrographis paniculata, displays a wide spectrum of medicinal activities. The content of andrographolide varies significantly in the species collected from different geographical regions. Therefore, this study aims at investigating the role of different abiotic factors and selecting suitable sites for the cultivation of A. paniculata with high andrographolide content using a multilayer perceptron artificial neural network (MLP-ANN) approach. A total of 150 accessions of A. paniculata collected from different regions of Odisha and West Bengal in eastern India showed a variation in andrographolide content in the range of 0.28–5.45% on a dry weight basis. The MLP-ANN was trained using climatic factors and soil nutrients as the input layer and the andrographolide content as the output layer. The best topological ANN architecture, consisting of 14 input neurons, 12 hidden neurons, and 1 output neuron, could predict the andrographolide content with 90% accuracy. The developed ANN model showed good predictive performance with a correlation coefficient (R²) of 0.9716 and a root-mean-square error (RMSE) of 0.18. The global sensitivity analysis revealed nitrogen followed by phosphorus and potassium as the predominant input variables influencing the andrographolide content. The andrographolide content could be increased from 3.38% to 4.90% by optimizing these sensitive factors. The result showed that the ANN approach is reliable for the prediction of suitable sites for the optimum andrographolide yield in A. paniculata.     

Aphrodisiac Performance of Bioactive Compounds from Mimosa pudica Linn.: In Silico Molecular Docking and Dynamics Simulation Approach

Plants and their derived molecules have been traditionally used to manage numerous pathological complications, including male erectile dysfunction (ED). Mimosa pudica Linn. commonly referred to as the touch-me-not plant, and its extract are important sources of new lead molecules in drug discovery research. The main goal of this study was to predict highly effective molecules from M. pudica Linn. for reaching and maintaining penile erection before and during sexual intercourse through in silico molecular docking and dynamics simulation tools. A total of 28 bioactive molecules were identified from this target plant through public repositories, and their chemical structures were drawn using Chemsketch software. Graph theoretical network principles were applied to identify the ideal target (phosphodiesterase type 5) and rebuild the network to visualize the responsible signaling genes, proteins, and enzymes. The 28 identified bioactive molecules were docked against the phosphodiesterase type 5 (PDE5) enzyme and compared with the standard PDE5 inhibitor (sildenafil). Pharmacokinetics (ADME), toxicity, and several physicochemical properties of bioactive molecules were assessed to confirm their drug-likeness property. Molecular dynamics (MD) simulation modeling was performed to investigate the stability of PDE5–ligand complexes. Four bioactive molecules (Bufadienolide (−12.30 kcal mol⁻¹), Stigmasterol (−11.40 kcal mol⁻¹), Isovitexin (−11.20 kcal mol⁻¹), and Apigetrin (−11.20 kcal mol⁻¹)) showed the top binding affinities with the PDE5 enzyme, much more powerful than the standard PDE5 inhibitor (−9.80 kcal mol⁻¹). The four top binding bioactive molecules were further validated for a stable binding affinity with the PDE5 enzyme and conformation during the MD simulation period as compared to the apoprotein and standard PDE5 inhibitor complexes. Further, the four top binding bioactive molecules demonstrated significant drug-likeness characteristics with lower toxicity profiles. According to the findings, the four top binding molecules may be used as potent and safe PDE5 inhibitors and could potentially be used in the treatment of ED.     

Vanadium(IV)-oxo Corrole Catalyzed Selective Oxidative Cleavage of Alkenes to Aldehydes

A practical and efficient protocol for oxidative cleavage of olefinic bonds especially in arylated olefins has been demonstrated. Herein, an oxo[5,10,15-tris(4-nitrophenyl)corrolato]vanadium (IV) complex (cat.), has been successfully synthesized and the existence of two tautomeric forms of this complex in solution has been established. Oxo[5,10,15-tris(4-nitrophenyl)corrolato]vanadium (IV) (cat.) in the presence of H₂O₂ cleaves olefinic bonds to yield the corresponding aldehyde compounds. In general, a high valent, oxo-(porphyrinoid)-metal complex catalyzes the epoxide formation reactions, however, in the present case, we have observed the exclusive formation of aldehydes. The reaction offered aryl aldehydes with good yields and excellent selectivity. A mechanism was also proposed for these catalysis reactions.     

Evaluating Properties of Green Concrete Produced Using Waste Marble Powder,Quarry Dust,and Paper Pulp

Industrial waste locks are used as raw materials to reduce harmful effects on the environment and improve environmental performance. Marble clay powder can be used as a filling aid and can fill voids in concrete structures. This article will show you how to use a maximum natural sand alternative in concrete with marble powder and quarry dust. The challenge of the 21st century is to change to a new form that can support the natural system. This necessitates a radical rethinking of how to give the community infrastructure and housing. Making a concerted effort to develop novel, innovative, and alternative construction materials may be necessary. Jungles of concrete around cause's impact on the Environment and it would result in climate change. Mankind must avoid the use of things that are detrimental to the environment. So in this paper, it is decided to address the issue by adopting the use of the green concrete concept which is environmentally friendly. Green concrete is concrete made up using industrial wastes such as marble powder, quarry dust, wood ash, paper pulp, etc. Green concrete, which is capable of sustainable development, helps to reduce the consumption of natural resources, energy use, and environmental pollution. Green concrete is more cost-effective than ordinary concrete and reduces the cost of resultant concrete by 14%–20%. It is also observed that the alkali-aggregate reaction and sulfate attack resistance of concrete are both significantly improved. Green concrete is a useful tool for lowering environmental pollution and enhancing concrete's resistance to harsh conditions. All stages of infrastructure construction and rehabilitation will follow this trend of using new cement and techniques. Green concrete's adaptability and its performance derivatives will meet a variety of future needs.     

ChemInform Abstract: Equilibrium Geometry,Stability, and Magnetic Properties of Small MnO Clusters

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

Probing Dual Asymmetric Transverse Spin Angular Momentum in Tightly Focused Vector Beams in Optical Tweezers

The spin-orbit interaction (SOI) of light generated by tight focusing in optical tweezers is regularly employed in generating angular momentum - both spin and orbital - the effects being extensively observed in trapped mesoscopic particles. Specifically, the transverse spin angular momentum (TSAM), which arises due to the longitudinal component of the electromagnetic field generated by tight focusing is of special interest, both in terms of fundamental studies and associated applications. This study provides an effective and optimal strategy for generating TSAM in optical tweezers by tightly focusing first-order radially and azimuthally polarized vector beams with no intrinsic angular momentum (AM) into a refractive index stratified medium. The choice of such input fields ensures that the longitudinal spin angular momentum (LSAM) arising from the electric (magnetic) field for the radial (azimuthal) polarization is zero. As a result, the effects of the electric and magnetic TSAM are exclusively observed separately in the case of input first-order radially and azimuthally polarized vector beams on single optically trapped birefringent particles. This research opens up new and simple avenues for exotic and complex particle manipulation in optical tweezers.