Synthesis, experimental and computational studies on the anti-corrosion performance of substituted Schiff bases of 2-methoxybenzaldehyde for mild steel in HCl medium.

Corrosion inhibition performance of two synthesized Schiff base ligands; (E)-2-((2-methoxybenzylidene)amino)phenol L1 and (E)-2-((4-methoxybenzylidene)amino)phenol L2 were carried out by weight loss measurement in 0.1 M hydrochloric acid (HCl) solution. Density Functional Theory (DFT) and Molecular dynamics (MD) simulation were applied to theoretically explain the inhibitors' intrinsic properties and adsorption mechanism in the corrosion study.

L. (var. ) Exhibits Hepatoprotective Effects by Modulating Hepatic Lipid Profile and Mitigating Gluconeogenesis and Cholinergic Dysfunction in Oxidative Hepatic Injury.

L. is a crop utilized globally for recreational, therapeutic, and religious purposes. Although considered as an illicit drug in most countries, until recently started gaining attention for its medicinal application.

A Sensitization-Free Dimethyl Fumarate Prodrug, Isosorbide Di-(Methyl Fumarate), Provides a Topical Treatment Candidate for Psoriasis.

Dimethyl fumarate (DMF) is an effective oral treatment for psoriasis administered in Europe for nearly 60 years. However, its potential has been limited by contact dermatitis that prohibits topical application. This paper characterizes a DMF derivative, isosorbide DMF (IDMF), which was designed to have antipsoriatic effects without skin-sensitizing properties.

Neuroprotective effect of flavonoids against aluminum chloride-induced neurotoxicity in rats.

Toxic metals such as aluminum accumulation in the brain have been associated with the pathophysiology of several neurodegenerative disorders. leaves contain a vast array of polyphenols, particularly flavonoids, that may play a role in the prevention of toxic and degenerative effects in the brain. This study assessed the neuro-restorative potential of leaves of enriched flavonoid fraction (BPFRF) in aluminum-induced neurotoxicity in rats.

Copper(II)-N-hydroxy-N,N'-diarylformamidine complexes: Synthesis, crystal structures, antibacterial and molecular docking studies.

A series of Cu(II) complexes were synthesized by using N-hydroxy-N,N'-diarylformamidine ligands: N-hydroxy-N,N'-(phenyl)formamidine (L1), N-hydroxy-N'-(4-methylphenyl)formamidine (L2), N-hydroxy-N,N'-(2,6-dimethylphenyl)formamidine (L3), N-hydroxy-N,N'-(2,6-diisopropylphenyl)formamidine (L4). Reaction of ligands L1-L4 with hydrated copper acetate furnished mononuclear Cu(II) complexes 1-4 with general formula [Cu-(L)]. The molecular structures of complexes 3 and 4, as determined by single crystal X-ray diffraction, showed both to have square planar geometry with a near C symmetry.

Functionalized MWCNTs-quartzite nanocomposite coated with Dacryodes edulis stem bark extract for the attenuation of hexavalent chromium.

Multiwalled carbon nanotubes/quartzite nanocomposite modified with the extract of Dacryodes edulis leaves was synthesized and designated as Q, which was applied for the removal of Cr(VI) from water. The adsorbents (PQ and Q) were characterized using the SEM, EDX, FTIR, TGA, XRD, and BET analyses. The XRD revealed the crystalline composition of the nanocomposite while the TGA indicated the incorporated extract as the primary component that degraded with an increase in temperature.

and computational studies on the antiglycation activity of compounds isolated from antidiabetic stem bark.

The continuous search for new compounds in natural-based plants is a promising strategy for the prevention of diseases. This work examined antiglycation activity compounds isolated from the antidiabetic extract of stem bark and computational [molecular dynamics (MD)] approach. Phytochemical investigation of ethyl acetate fraction and the application of spectroscopic methods led to the isolation and elucidation of 3 compounds: quercetin (), kaempferol (), and gallic acid ().

UPLC-PDA-ESI-QTOF-MS/MS fingerprint of purified flavonoid enriched fraction of ; antioxidant properties, anticholinesterase activity and in studies.

Context: (Lam.) Oken (Crassulaceae) is used traditionally to treat many ailments.

Objectives: This study characterizes the constituents of flavonoid-rich fraction (BPFRF) and investigates their antioxidant and anticholinesterase activity using and approaches.

Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde.

Two Schiff bases, (E)-1-(4-methoxyphenyl)-N-((E)-3-(4-nitrophenyl)allylidene)methanamine (compound 1) and (E)-N-((E)-3-(4-nitrophenyl)allylidene)-2-phenylethanamine (compound 2) have been synthesized and characterized using spectroscopic methods; time of flight MS, H and C NMR, FT-IR, UV-VIS, photoluminescence and crystallographic methods. The structural and electronic properties of compounds 1 and 2 in the ground state were also examined using the DFT/B3LYP functional and 6-31 + G(d,p) basis set, while the electronic transitions for excited state calculations were carried out using the TD-DFT/6-31 + G(d,p) method. The Schiff base compounds, 1 and 2 crystallized in a monoclinic crystal system and the P2/c space group.

Mechanistic insight on the inhibition of D, D-carboxypeptidase from by -lactam antibiotics: an ONIOM acylation study.

cell wall is intricate and impermeable to many agents. A D, D-carboxypeptidase (DacB1) is one of the enzymes involved in the biosynthesis of cell wall peptidoglycan and catalyzes the terminal D-alanine cleavage from pentapeptide precursors. Catalytic activity and mechanism by which DacB1 functions is poorly understood.

Modulatory effect of ursolic acid on neurodegenerative activities in oxidative brain injury: An ex vivo study.

Natural products-based antioxidants have been well reported for their therapeutic benefits in the treatment and management of neurodegenerative diseases. The neuroprotective effect of ursolic acid (UA) against oxidative injury was investigated in isolated rat brain. Induction of oxidative injury in isolated rat brains with 0.

and computational studies of the antioxidant and anti-diabetic properties of .

The leaves, stem and root bark of were sequentially extracted with solvents of increasing polarity to yield the hexane, ethyl acetate, ethanol and aqueous extracts. analysis revealed the ability of the extracts to scavenge 1,1-diphenyl-2-picryl-hydrazyl (DPPH), nitric oxide (NO) and hydroxyl radical. They also inhibited the activities of -glucosidase, -amylase and lipase enzymes.

Demystifying the catalytic pathway of Mycobacterium tuberculosis isocitrate lyase.

Pulmonary tuberculosis, caused by Mycobacterium tuberculosis, is one of the most persistent diseases leading to death in humans. As one of the key targets during the latent/dormant stage of M. tuberculosis, isocitrate lyase (ICL) has been a subject of interest for new tuberculosis therapeutics.

Targeting the initiation and termination codons of SARS-CoV-2 spike protein as possible therapy against COVID-19: the role of novel harpagide 5-O-β-D-glucopyranoside from P Beauv. (Labiatae).

The global spread of the coronavirus infections disease - 2019 (COVID-19) and the search for new drugs from natural products particularly from plants are receiving much attention recently. In this study, the therapeutic potential of a new iridoid glycoside isolated from the leaves of against COVID-19 was investigated. Harpagide 5-O-β-D-glucopyranoside (HG) was isolated, characterised and investigated for its druglikeness, optimized geometry, and pharmacokinetics properties.

Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach.

At present, there is no cure or vaccine for the devastating new highly infectious severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that has affected people globally. Herein, we identified potent phytocompounds from two antiviral plants L. and used locally for the treatment of viral and parasitic infections.

Beetroot supplemented diet exhibit anti-amnesic effect via modulation of cholinesterases, purinergic enzymes, monoamine oxidase and attenuation of redox imbalance in the brain of scopolamine treated male rats.

Objectives: , commonly known as beetroot, is a vegetable that contains red pigment and rich in betalains, phenolic acids, and flavonoids. This study was designed to assess the effect of beetroot supplemented diet (BRSD) on cognitive function and altered neurochemicals associated with Alzheimer's disease (AD) in the brain of rats treated with scopolamine (SCOP).

Methods: Rats were fed with BRSD (2 and 4%) for 14 days and administered with 2 mg/kg of SCOP intraperitoneally on the last day.

Kolaviron stimulates glucose uptake with concomitant modulation of metabolic activities implicated in neurodegeneration in isolated rat brain, without perturbation of tissue ultrastructural morphology.

Reduced glucose uptake usually occurs in type 2 diabetes due to down-regulation of brain glucose transporters. The potential of kolaviron, a biflavonoid from Garcinia kola to stimulate glucose uptake and suppress glucose-induced oxidative toxicity were investigated in rat brain. Its molecular interactions with the target proteins were investigated in silico.

Isolation, characterization, and hepatoprotective properties of betulinic acid and ricinine from Tetracarpidium conophorum seeds (Euphorbiaceae).

The present study is to isolate and characterize betulinic acid and ricinine from T. conophorum seeds. Phytochemical investigation on hexane fraction of T.

Vanillin and vanillic acid modulate antioxidant defense system via amelioration of metabolic complications linked to Fe-induced brain tissues damage.

The therapeutic effect of phenolics on neurodegenerative diseases has been attributed to their potent antioxidant properties. In the present study, the neuroprotective activities of vanillin and vanillic acid were investigated in Fe- induced oxidative toxicity in brain tissues by investigating their therapeutic effects on oxidative imbalance, cholinergic and nucleotide-hydrolyzing enzymes activities, dysregulated metabolic pathways. Their cytotoxicity was investigated in hippocampal neuronal cell lines (HT22).

Ferric-Induced Pancreatic Injury Involves Exacerbation of Cholinergic and Proteolytic Activities, and Dysregulation of Metabolic Pathways: Protective Effect of Caffeic Acid.

The protective effect of caffeic acid on ferric-induced pancreatic injury was investigated using ex vivo and in silico models. Incubation of pancreatic tissues with Fe led to significant depleted levels of glutathione (GSH) and SOD and catalase activities, with concomitant elevated levels of malondialdehyde (MDA) and nitric oxide (NO) and acetylcholinesterase and α-chymotrypsin activities. Treatment with caffeic acid led to significant reversion of these levels and activities.

Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations.

Virtual screening is a useful in silico approach to identify potential leads against various targets. It is known that carbapenems (doripenem and faropenem) do not show any reasonable inhibitory activities against L,D-transpeptidase 5 (Ldt) and also an adduct of meropenem exhibited slow acylation. Since these drugs are active against L,D-transpeptidase 2 (Ldt), understanding the differences between these two enzymes is essential.

Ferulic Acid Modulates Dysfunctional Metabolic Pathways and Purinergic Activities, While Stalling Redox Imbalance and Cholinergic Activities in Oxidative Brain Injury.

The neuroprotective activities of phenolics have been demonstrated in several studies, with their antioxidant properties playing an influential role. In this study, the therapeutic effect of ferulic acid was investigated on oxidative stress, purinergic and cholinergic enzymatic activities, and dysregulated metabolic pathways in oxidative brain injury. Ferulic acid significantly elevated the reduced glutathione (GSH) level, superoxide dismutase and catalase activities, and concomitantly depleted malondialdehyde and nitric oxide level.

The antidiabetic properties of the hot water extract of kola nut (Cola nitida (Vent.) Schott & Endl.) in type 2 diabetic rats.

Ethnopharmacological Relevance: Cola nitida is amongst the evergreen plants native to West Africa used in the treatment of various ailments including diabetes.

Aim Of The Study: This study aims to investigate the antidiabetic effects of the hot water extract of C. nitida seeds in type 2 diabetic rats.

The Driving Force for the Acylation of β-Lactam Antibiotics by L,D-Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study.

β-lactam antibiotics, which are used to treat infectious diseases, are currently the most widely used class of antibiotics. This study focused on the chemical reactivity of five- and six-membered ring systems attached to the β-lactam ring. The ring strain energy (RSE), force constant (FC) of amide (C-N), acylation transition states and second-order perturbation stabilization energies of 13 basic structural units of β-lactam derivatives were computed using the M06-2X and G3/B3LYP multistep method.