Structural Tailoring of Etoricoxib: A spectrochemical, medicinal and pharmacological study

Chemical Physics Impact, Journal Year: 2025, Volume and Issue: unknown, P. 100830 - 100830

Published: Jan. 1, 2025

Language: Английский

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Physicochemical, biological, and toxicological studies of pyridine and its derivatives: an in-silico approach

Discover Chemistry., Journal Year: 2025, Volume and Issue: 2(1)

Published: April 7, 2025

Language: Английский

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Temporal and spatial distribution of chlorinated hydrocarbons in surface sediments of the Baltic Sea and Skagerrak over the past 30 years

The Science of The Total Environment, Journal Year: 2025, Volume and Issue: 982, P. 179647 - 179647

Published: May 14, 2025

Language: Английский

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The Ecotoxicological Implications and Contamination Profile of Organochlorine Pesticides (OCPs), Organophosphorus Pesticides (OPPs), and Heavy Metals, in Tuticorin, Southeast Coast of India

Regional Studies in Marine Science, Journal Year: 2025, Volume and Issue: unknown, P. 104237 - 104237

Published: May 1, 2025

Language: Английский

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Physicochemical and toxicological studies of some commonly used triazine-based herbicides; In-silico approach

Informatics in Medicine Unlocked, Journal Year: 2023, Volume and Issue: 42, P. 101378 - 101378

Published: Jan. 1, 2023

Pesticides play a significant role in modern agriculture and public health by protecting crops, preventing the spread of diseases, ensuring food safety. However, use pesticides also raises concerns due to their potential negative consequences on human ecosystem. This study has concentrated commonly used triazine-based herbicides (atraton, atrazine, prometon, secbumeton, terbuthylazine, trietazine) unfavorable side effects, which include endocrine disruption, teratogenicity, embryogenicity, carcinogenicity, hypoplasia adrenal cortex. Our investigation encompasses thorough examination physicochemical, spectral, biological, toxicological properties these herbicides. Density functional theory (DFT) time-dependent DFT along with B3LYP/6-311+G (d, p) basis set were enumerate geometry, chemical, spectral properties. To evaluate chemical reactivity triazine compounds, HOMO-LUMO gap is calculated. FT-IR UV spectroscopy have been performed identify groups, determine bond lengths, investigate molecular conformations derivatives. In addition, binding affinities modes against estrogen-related cancer-causing receptor proteins (PDB IDs: 4MNF 2E2R, respectively) observed utilizing docking non-bonding interactions. We selected both that are associated abnormal cell growth malignancy, particularly breast cancer melanoma. Normal mode analysis (NMA) was get deformability interactions protein amino acid residues, respectively. Pharmacokinetics biological parameters accomplished anticipate Terbuthylazine trietazine highest Gibbs free energies, atrazine affinity for proteins. All derivatives exhibit nephrotoxicity, hematotoxicity, hepatotoxicity, CYP2C9 inhibitory Therefore, goal our inquiry gain deeper comprehension risks exposure herbicides, would be useful subsequent investigation. research will raise awareness impacts

Language: Английский

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Ni(II) complexes with in-situ generated N, O-bidentate aroylhydrazone Schiff base ligands: One-pot synthesis, characterization, crystal structure, and in-silico studies

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136698 - 136698

Published: Oct. 4, 2023

Language: Английский

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Computational assessment of the toxicological profiles of various chemicals to which humans are exposed. A review

Analele Universităţii "Ovidius" Constanţa. Seria Chimie/"Ovidius" University Annals of Chemistry, Journal Year: 2024, Volume and Issue: 35(2), P. 83 - 90

Published: July 1, 2024

Abstract This study contains a brief description of the common computational methods used in prediction toxicological effects chemical substances, and synthetic review literature on results studies substances to which humans are frequently exposed: food additives, contaminants, cosmetic ingredients, drug-related compounds pesticides. The advantages limitations using current toxicology assessing toxicity chemicals also discussed.

Language: Английский

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Polysaccharides and Composite Adsorbents in the Spotlight for Effective Agrochemical Residue Removal from Water

Macromol—A Journal of Macromolecular Research, Journal Year: 2024, Volume and Issue: 4(4), P. 785 - 804

Published: Nov. 6, 2024

Agrochemical residues, including pesticides and herbicides, pose significant environmental health risks when present in water sources. Conventional treatment methods often fall short effectively removing these persistent pollutants, necessitating innovative solutions. This review explores the use of polysaccharides composite adsorbents as sustainable alternatives for agrochemical residue removal from water. Biopolymers such chitosan, alginate, cellulose are highlighted their biodegradability, biocompatibility, ability to be functionalized enhanced adsorption performance. Recent advances development materials incorporating nanomaterials, graphene, oxide, metal oxides, have shown promise enhancing efficiency selectivity adsorption. The also addresses fundamental mechanism adsorption, electrostatic interactions, hydrogen bonding, hydrophobic forces, that contribute effectiveness materials. Challenges associated with scalability, regeneration, real-world applications discussed, well future opportunities integrating emerging technologies like 3D printing machine learning into adsorbent design. Overall, composites offer a promising pathway toward achieving efficient removal, ongoing research needed overcome current limitations optimize practical application treatment.

Language: Английский

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Isolation, Structure Elucidation, and Bioactivity Evaluation of Two Alkaloids From Piper chaba H. Stem: A Traditional Medicinal Spice and Its Chemico‐Pharmacological Aspects

Food Science & Nutrition, Journal Year: 2024, Volume and Issue: 12(12), P. 10680 - 10698

Published: Nov. 22, 2024

ABSTRACT Bangladesh is endowed with an abundance of excellent medicinal plant resources. A well‐known traditional Piper chaba H. from the Piperaceae family rich in bioactive phytochemicals that have antidiarrheal, antimicrobial, analgesic, antioxidant, anticancer, and cytotoxic effects. This locally known as “Chuijhal,” stem used spices. In current research program, stems P. were selected its chemical biological investigations such analgesic effects performed. Moreover, docking models accomplished by exploiting PyRx‐Virtual Screening software implied isolated compounds exert different pharmacological activity inhibiting their targeted receptors. Phytochemical revealed isolation Chingchengenamide A, a relatively rare alkaloid . Another Chabamide I which piperine dimer was also isolated. Their structures confirmed comparing these compounds' spectral data ( 1 H 13 C NMR) previously published data. Antidiarrheal shows percent reduction diarrhea 46.67% 40%, respectively, for (at 20 mg/kg b.w.) compared 80% standard loperamide. Similarly, writhing 53.06% 42.86%, at similar doses diclofenac sodium considered standard. Both alkaloids showed auspicious outcomes against test microorganisms during disk diffusion antimicrobial assay. Molecular ADME/T analysis validate potent basis utilization treating diarrhea, pain, microbial infection. These results emphasize need to investigate potential source natural therapies common health issues, laying foundation future research.

Language: Английский

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Spectrochemical, Antimicrobial and Pharmacological Studies of Some Arylidene-Malononitrile and Ethyl-2-Cyano-3-Phenylacrylate Derivatives

Published: Jan. 1, 2024

One of the most important carbon-carbon bond formation processes in organic synthesis is Knoevenagel condensation. α, β-unsaturated compounds containing ester and nitrile functional groups offer a versatile starting point for production novel chemical compounds. In this research, two series arylidene-malononitriles (AMN) (1-4) ethyl-2-cyano-3-phenylacrylates (ECPA) (5-7) analogs were used to test antibacterial efficacy. Prediction activity spectra substances (PASS) absorption, distribution, metabolism, excretion, toxicity (ADMET) investigated evaluate their pharmacological, toxicological properties. PASS prediction demonstrated better biological functionalities all studied Among screening data five human pathogenic bacteria known as Bacillus cereus, Salmonella typhi, Escherichia coli, Shigella dysentariae Pseudomonas aeruginosa (PDB ID: 1AH7, 3FHU, 6DR3, 3FHH 5X6F respectively), only 1AH7 6DR3 considered bacterial proteins study binding affinities interaction sites chemicals (1–7) also protein–ligand interactions these compared reference standard drug ampicillin (AMP). Additionally, molecular dynamic (MD) simulation was carried out using minimum docking scores obtained during find behavior ligand at active position modeled protein. To verify, thermodynamic stability derivatives, enthalpies (∆H), Gibbs free energies (∆G), entropies (∆S), frontier orbital properties highest occupied (HOMO) – lowest unoccupied (LUMO) gap, degree hardness (η) softness (S) computed. The experimental computational results 2 6 have significant inhibition efficiency which may be potential candidate. verify efficacy, further research required.

Language: Английский

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