Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 28, 2024

Language: Английский

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Single crystal X-ray diffraction analysis, spectroscopic measurement, quantum chemical studies, antimicrobial potency and molecular docking of a new [Co(NCS)4]2(C6H17N3)2·4H2O coordination compound based on piperazine-thiocyanate as co-ligand

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1298, P. 136997 - 136997

Published: Nov. 3, 2023

Language: Английский

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Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti-Inflammatory Agent: An Experimental and Molecular Modeling Perspective

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(7), P. 4759 - 4783

Published: Sept. 20, 2023

AbstractThis intriguing study aimed to explore the reactivity and structural investigation of (3R,3′R)-2,2′,3,3′-tetrahydroneoprzewaquinone A (THNPQ A) as a potential anti-inflammatory agent. Substantially, electronic properties were investigated using LanL2DZ, 6-311++G (d,p), STO-3G basis sets, with electronegativity values 7.9816, 6.3038, 5.0166 eV, respectively. The natural bond orbital (NBO) analysis calculations optimization energies revealed that LanL2DZ had highest stabilization energy (526.65 kcal/mol) for interaction between πC8-C9 πC3-C4. Regarding nonlinear optical (NLO) properties, (d,p) exhibited averaged polarizability first-order hyperpolarizability values, while anisotropies Δtotal followed order (65.2054 a.u.) > (42.8782 (29.9349 a.u.). Analysis density states (DOS) contribution showed peaks at both occupied molecular (HOMO) (–0.5 lowest unoccupied (LUMO) (0.00 condensed dual descriptors indicated minimal variations in fA– fA+ an increase ΔfA, fA–, following (d,p). sites nucleophilic attack identified O11, O12, O36, O37, which set. Empirical evidence from vitro inhibition assays unequivocally validates potent activity THNPQ A. Particularly noteworthy is its exceptional binding affinity, surpassing diclofenac. By establishing conventional hydrogen bonds glycine COX-I histidine COX-II, exhibits remarkable effective agent combating inflammation. These findings boldly emphasize promising therapeutic prospects field treatment, positioning it compelling candidate further development.Keywords: Anti-inflammatoryDFTmolecular dockingin silicoCOX AcknowledgmentsWe acknowledge Centre High Performance Computing South Africa providing computational resources used this work.Author contributionsE.U. Ejiofor, E.C. Agwamba: conceptualization, design, supervision, editing; I. Benjamin: analysis, writing, manuscript final draft; E.F. Ahukwe R.U. Ukpanukpong: review; K.T. Maxwell I.U. Bassey: H. Louis: results editing, draft. A-L.E. Manicum: methodology, resources.Disclosure statementThere are no financial conflicts be declared by authors.

Language: Английский

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RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Nov. 1, 2023

Abstract This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H 2 S through strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at gd3bj-B3LYP/def2svp level theory, investigation meticulously assessed performance efficacy electronically tailored nanocomposites in detecting H gas—a corrosive byproduct generated sulfate reducing bacteria (SRB), bearing latent threats infrastructure integrity especially oil gas industry. Impressively, analysed systems, comprising S, N_Ni@GP_PEDOT@H P_Ni@GP_PEDOT@H S_Ni@GP_PEDOT@H unveiled both structural electronic properties noteworthy distinction, thereby substantiating their heightened reactivity. Results adsorption studies revealed distinct energies (− 13.0887, − 10.1771, 16.8166, 14.0955 eV) associated respectively Ni@GP_PEDOT systems. These disparities vividly underscored diverse strengths adsorbed on surfaces, significantly accentuating robustness as a premier adsorbent, fuelled notably strong sulfur-surface interactions. Fascinatingly, sensor descriptor findings multifaceted facets pivotal for detection. Ultimately, molecular dynamic simulations corroborated cumulative findings, collectively underscoring significance this propelling domain detection device innovation.

Language: Английский

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دراسة الفعالية الكيميائية للأسبرين باستخدام نظرية الدالة الوظيفية للكثافة: تاثير المجاميع المعوضة

Baghdad Science Journal, Journal Year: 2024, Volume and Issue: 21(11), P. 3379 - 3388

Published: April 20, 2024

يوجد دليل قوي على أن عمليات التخثر والالتهابات لها دورا في شدة الإصابة بفيروس كورونا. يمكن تخفيف تأثير الفيروس عن طريق استخدام بعض الأدوية الشائعة (مثل الأسبرين) التي تعمل كبح هذه العمليات الضارة. تم اقتراح مشتقات جديدة للأسبرين بواسطة تعويض مجاميع الخلات والأمين والأميد والريبوز المواقع 2 و 3 4 5في حلقة البنزين. استخدمت نظرية الدالة الوظيفية للكثافة (DFT) B3LYP / (6–31G) لتقدير خصائصها النشطة وفعاليتها الكيميائية. أظهرت النتائج بان فجوة الطاقة تساوي 0.199 إلكترون فولت، بينما لمشتقات 3- خلات الأسبرين أمين 4- أميد 5- ريبوز فجوات طاقة اقل وكانت 0.187 0.144 و0.177 0.162 فولت التوالي. حساب المعاملات العالمية مثل الكهروسلبية (χ) والجهد الكيميائي (µ) والصلابة (η) ومؤشر الالفة للالكترونات (ω) جهد التأين (I) والألفة الالكترونية (A) -0.166 0.166 0.098 -0.140 0.265 0.068 يساوي -0.130 0.130 0.072و 0.117- 0.202 0.058 من ناحية أخرى ، فإن حواجز لتفاعلات مع السيرين هي -39.286 -152.559 هاتري. تشير إلى أكثر نشاطًا الأسبرين. تفتح الطريق لتطوير دواء فعال جديد لمضادات الالتهابات وأمراض القلب والأوعية الدموية.

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