Computational resources and chemoinformatics for translational health research.

The integration of computational resources and chemoinformatics has revolutionized translational health research. It has offered a powerful set of tools for accelerating drug discovery. This chapter overviews the computational resources and chemoinformatics methods used in translational health research.

Computational exploration of microsomal cytochrome P450 3A1 enzyme modulation by phytochemicals of Cichorium intybus L.: Insights into drug metabolism.

Drug metabolism plays a crucial role in drug fate, including therapeutic inactivation or activation, as well as the formation of toxic compounds. This underscores the importance of understanding drug metabolism in drug discovery and development. Considering the substantial costs associated with traditional drug development methods, computational approaches have emerged as valuable tools for predicting the metabolic fate of drug candidates.

A Novel Rhodamine Probe Acting as Chemosensor for Selective Recognition of Cu and Hg Ions: An Experimental and First Principle Studies.

Copper and Mercury ions have vital role to play in biological world as their excess or deficiency can cause different type of diseases in human being as well as biological species including plants and animals. Therefore, their detection at trace level becomes very important in term of biological. The current studies embody the fabrication, structural characterization and recognition behavior of a novel rhodamine B hydrazone formed when hydrazide of rhodamine B was condensed with 5-Allyl-3-methoxy salicylaldehyde (RBMA).

Household food waste and theory of planned behavior: A systematic review and meta-analysis.

The darker side of food behavior is that millions of tons of food have been shown the doors of garbage. Therefore, food waste behavior needs an eye to look upon. The purpose of this research is to inculcate the concept of systematic literature review along with meta-analysis in order to examine the Theory of Planned Behavior (TPB) with respect to food waste behavior.

A dual channel rhodamine appended smart probe for selective recognition of Cu and Hg via "turn on" optical readout.

A new rhodamine-6G hydrazone RHMA has been synthesized using rhodamine-6G hydrazide and 5-Allyl-3-methoxysalicylaldehyde. RHMA has been fully characterized with different spectroscopic methods and single crystal XRD. RHMA can selectively recognize Cu and Hg in aqueous media amongst other common competitive metal ions.

Quantum mechanical studies of -azoxyanisole and identification of its electro-optic activity.

Liquid crystals (LCs) are used in displays, visors, navigation systems and many more. Amongst a wide range of LCs, -azoxyanisole (PAA) is considered to be an active LC. Focusing on different properties of this molecule, in the reported study, the theoretical identification of quantum mechanical parameters and the identification of electro-optic properties are carried out.

Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory Study.

Bisphenol A (BPA, 2,2-bis-(4-hydroxyphenyl)propane) is used as a precursor in the synthesis of polycarbonate and epoxy plastics; however, its availability in the environment is causing toxicity as an endocrine-disrupting chemical. Metabolism of BPA and their analogues (substitutes) is generally performed by liver cytochrome P450 enzymes and often leads to a mixture of products, and some of those are toxic. To understand the product distributions of P450 activation of BPA, we have performed a computational study into the mechanisms and reactivities using large model structures of a human P450 isozyme (P450 2C9) with BPA bound.

Algicidal activity of a novel bacterium, Qipengyuania sp. 3-20A1M, against harmful Margalefidinium polykrikoides: Effects of its active compound.

Margalefidinium polykrikoides causes significant economic losses in the aquaculture industry by red tide formation. Algicidal bacteria have attracted research interests as a potential bloom control approach without secondary pollution. Qipengyuania sp.

Synthesis of TiO, TiO/PAni, TiO/PAni/GO nanocomposites and photodegradation of anionic dyes Rose Bengal and thymol blue in visible light.

Nowadays, fast-growing industrialization has resulted in the release of enormous amounts of contaminants such as toxic dyes into water bodies and leading to cause health and environmental risks. In this regard, we prepared inorganic nanocomposites for the treatment of toxic dyes. Hence, we synthesized TiO/PAni/GO nanocomposites and examined them by using XRD, SEM, TEM, UV-Vis spectroscopy, BET analysis, and a photoluminescence investigation.

Microcystis colony formation: Extracellular polymeric substance, associated microorganisms, and its application.

Microcystis sp., amongst the most prevalent bloom-forming cyanobacteria, is typically found as a colonial form with multiple microorganisms embedded in the mucilage known as extracellular polymeric substance. The colony-forming ability of Microcystis has been thoroughly investigated, as has the connection between Microcystis and other microorganisms, which is crucial for colony development.

Splice-site identification for exon prediction using bidirectional LSTM-RNN approach.

Machine learning methods played a major role in improving the accuracy of predictions and classification of DNA (Deoxyribonucleic Acid) and protein sequences. In eukaryotes, Splice-site identification and prediction is though not a straightforward job because of numerous false positives. To solve this problem, here, in this paper, we represent a bidirectional Long Short Term Memory (LSTM) Recurrent Neural Network (RNN) based deep learning model that has been developed to identify and predict the splice-sites for the prediction of exons from eukaryotic DNA sequences.

Abscisic Acid: Role in Fruit Development and Ripening.

Abscisic acid (ABA) is a plant growth regulator known for its functions, especially in seed maturation, seed dormancy, adaptive responses to biotic and abiotic stresses, and leaf and bud abscission. ABA activity is governed by multiple regulatory pathways that control ABA biosynthesis, signal transduction, and transport. The transport of the ABA signaling molecule occurs from the shoot (site of synthesis) to the fruit (site of action), where ABA receptors decode information as fruit maturation begins and is significantly promoted.

Machine learning approaches and their applications in drug discovery and design.

This review is focused on several machine learning approaches used in chemoinformatics. Machine learning approaches provide tools and algorithms to improve drug discovery. Many physicochemical properties of drugs like toxicity, absorption, drug-drug interaction, carcinogenesis, and distribution have been effectively modeled by QSAR techniques.

Deep transcriptomic study reveals the role of cell wall biosynthesis and organization networks in the developing shell of peanut pod.

Background: Peanut (Arachis hypogaea L.) belongs to an exceptional group of legume plants, wherein the flowers are produced aerially, but the pods develop under the ground. In such a unique environment, the pod's outer shell plays a vital role as a barrier against mechanical damage and soilborne pathogens.

Simulation studies, 3D QSAR and molecular docking on a point mutation of protein kinase B with flavonoids targeting ovarian Cancer.

Background: Ovarian cancer is the world's dreaded disease and its prevalence is expanding globally. The study of integrated molecular networks is crucial for the basic mechanism of cancer cells and their progression. During the present investigation, we have examined different flavonoids that target protein kinases B (AKT1) protein which exerts their anticancer efficiency intriguing the role in cross-talk cell signalling, by metabolic processes through in-silico approaches.

A protective study of curcumin associated with Cr induced oxidative stress, genetic damage, transcription of genes related to apoptosis and histopathology of fish, Channa punctatus (Bloch, 1793).

Ameliorative potential of curcumin against Cr-induced eco-toxicological manifestations was assessed in liver of exposed Channa punctatus (Actinopterygii) in six groups for 45 d; Group I as control. Group II with 3 mg/L of curcumin; group III with 7.89 mg/L of Cr.