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1.
Biosystems ; : 105312, 2024 Aug 23.
Artículo en Inglés | MEDLINE | ID: mdl-39182715

RESUMEN

The intersection of mathematical cognition, metacognition, and advanced technologies presents a frontier with profound implications for human learning and artificial intelligence. This paper traces the historical roots of these concepts from the Pythagoreans and Aristotle to modern cognitive science and explores their relevance to contemporary technological applications. We examine how the Pythagoreans' view of mathematics as fundamental to understanding the universe and Aristotle's contributions to logic and categorization have shaped our current understanding of mathematical cognition and metacognition. The paper investigates the role of Boolean logic in computational processes and its relationship to human logical reasoning, as well as the significance of Bayesian inference and fuzzy logic in modelling uncertainty in human cognition and decision-making. We also explore the emerging field of Chemical Artificial Intelligence and its potential applications. We argue for unifying mathematical metacognition with advanced technologies, including artificial intelligence and robotics, while identifying the multifaceted benefits and challenges of such unification. The present paper examines essential research directions for integrating cognitive sciences and advanced technologies, discussing applications in education, healthcare, and business management. We provide suggestions for developing cognitive robots using specific cognitive tasks and explore the ethical implications of these advancements. Our analysis underscores the need for interdisciplinary collaboration to realize the full potential of this integration while mitigating potential risks.

2.
Artículo en Inglés | MEDLINE | ID: mdl-39172313

RESUMEN

Dissolving bodies is a contemporary method of disposing of human remains and has been practiced throughout the years. This research article discussed the impact of readily available corrosive chemicals, such as Hydrochloric acid (HCl), Sulfuric acid (H2SO4), and Expelz™ toilet cleaner, on human bone. Unfortunately, the existing literature on this subject is scarce, with only a few studies conducted on human bones. To address this gap, we conducted an experimental analysis using human sternum bone fragments. These samples were subjected to immersion in different acids, namely HCl and H2SO4, at two concentrations (10% and 37%), and Expelz™ toilet cleaner. This research aims to describe the impact of toilet cleaner, sulphuric acid, and hydrochloric acid on bone tissue deterioration at various time intervals. Further, the morphological alterations weight loss, and cytological analysis of bone tissue residue with various acid concentrations and immersion times (3.5, 9, 24, 36, 48, 60, and 72 h) were analyzed. Among the chemicals examined, it is evident that 37% hydrochloric acid (HCl) and sulfuric acid (H2SO4), regardless of refreshment, exhibit the highest reactivity, resulting in the complete decomposition of hard tissue within a few hours. In contrast, the behaviour of 10% H2SO4 reveals a more intricate degradation process characterized by fluctuations in weight loss. These distinct reactivity profiles under different conditions are crucial in understanding the potential for rapid weight loss, signifying high reactivity and more gradual weight loss, indicating a faster decomposition rate. Notably, refreshment of the solution enhanced the reactivity of both HCl and H2SO4.

3.
Chem Biodivers ; : e202401465, 2024 Jul 22.
Artículo en Inglés | MEDLINE | ID: mdl-39036940

RESUMEN

Aromatase inhibitors play a critical therapeutic role in treating ER+ breast cancer, especially in postmenopausal women. However, their efficacy is often limited by resistance and severe side effects. Identifying new compounds that can disrupt aromatase enzyme function is essential. In this study, structural anomalies in the aromatase enzyme were corrected through energy minimization, and the structure was validated via Ramachandran plot. We screened 170,269 natural compounds from the ASINEX Biodesign library using high-throughput screening algorithms to target the aromatase enzyme. Molecular docking identified three compounds: BDD30170158, BDE33872639, and BDE30177677, all showing stable binding interactions with the aromatase enzyme. Molecular dynamics simulations over 100 ns confirmed the conformational stability of these compounds. Although all three compounds exhibited the desired pharmacokinetic and drug metabolism properties, only one compound (BDE33872639) was identified as a non-blocker, demonstrating a reduced risk of adverse cardiac effects. This compound exhibits significant potential as a novel aromatase inhibitor, warranting further experimental research to develop it as a therapeutic option for ER+ breast cancer.

4.
Bioorg Med Chem Lett ; 108: 129801, 2024 Aug 01.
Artículo en Inglés | MEDLINE | ID: mdl-38777279

RESUMEN

Novel saturated 6-(4'-aryloxy phenyl) vinyl 1,2,4-trioxanes 12a(1-3)-12d(1-3) and 13a(1-3)-13d(1-3) have been designed and synthesized, in one single step from diimide reduction of 11a(1-3)-11d(1-3). All the newly synthesized trioxanes were evaluated for their antimalarial activity against multi-drug resistant Plasmodium yoelii nigeriensis via oral route. Cyclopentane-based trioxanes 12b1, 12c1 and 12d1, provided 100 % protection to the infected mice at 24 mg/kg × 4 days. The most active compound of the series, trioxane 12b1, provided 100 % protection even at 12 mg/kg × 4 days and 60 % protection at 6 mg/kg × 4 days. The currently used drug, ß-arteether provides only 20 % protection at 24 mg/kg × 4 days.


Asunto(s)
Antimaláricos , Resistencia a Múltiples Medicamentos , Compuestos Heterocíclicos , Malaria , Plasmodium yoelii , Animales , Plasmodium yoelii/efectos de los fármacos , Antimaláricos/farmacología , Antimaláricos/química , Antimaláricos/síntesis química , Ratones , Administración Oral , Resistencia a Múltiples Medicamentos/efectos de los fármacos , Malaria/tratamiento farmacológico , Relación Estructura-Actividad , Compuestos Heterocíclicos/química , Compuestos Heterocíclicos/farmacología , Compuestos Heterocíclicos/síntesis química , Estructura Molecular , Modelos Animales de Enfermedad , Pruebas de Sensibilidad Parasitaria
5.
Phys Chem Chem Phys ; 26(23): 16782-16791, 2024 Jun 12.
Artículo en Inglés | MEDLINE | ID: mdl-38819845

RESUMEN

Competition between spin-orbit interaction and electron correlations can stabilize a variety of non-trivial electronic and magnetic ground states. Using density functional theory calculations, here we show that different exotic electronic and magnetic ground states can be obtained by electron filling of the B-site cation in the Na2BO3 family of compounds (B = Ta, Ir, Pt and Tl). Electron filling leads to a Peierls insulator state with a direct band gap to j = 1/2 spin-orbit assisted Mott-insulator to band insulator and then to negative charge-transfer half-metal transition. The magnetic ground state also undergoes a transition from a non-magnetic state to a zigzag antiferromagnetic state, a re-entrant non-magnetic state and finally to a ferromagnetic state. The electron localization function shows a ladder type dimerization or Peierls instability in Na2TaO3. Maximally localized Wannier function calculations reveal delocalization of electrons through the eg orbitals, which form a π bond, and localization of electrons through the t2g orbitals, which form a σ bond, between the neighbouring tantalum ions. Na2TlO3 shows Stoner or band ferromagnetism due to the localized moments with up-spin on oxygen ligands created by the negative charge-transfer character, interacting via the down-spin itinerant electrons of the Tl 5d-O 2p hybridized band. These findings are significant for practical applications; for instance the direct band gap insulator Na2TaO3 shows potential for utilisation in solar cells, while Na2TlO3, which exhibits ferromagnetic half metallicity, holds promise for spintronic device applications.

6.
Biochim Biophys Acta Gene Regul Mech ; 1867(2): 195022, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38437914

RESUMEN

Nonsense-mediated mRNA decay (NMD) stands out as a prominent RNA surveillance mechanism within eukaryotes, meticulously overseeing both RNA abundance and integrity by eliminating aberrant transcripts. These defective transcripts are discerned through the concerted efforts of translating ribosomes, eukaryotic release factors (eRFs), and trans-acting NMD factors, with Up-Frameshift 3 (UPF3) serving as a noteworthy component. Remarkably, in humans, UPF3 exists in two paralogous forms, UPF3A (UPF3) and UPF3B (UPF3X). Beyond its role in quality control, UPF3 wields significant influence over critical cellular processes, including neural development, synaptic plasticity, and axon guidance. However, the precise regulatory mechanisms governing UPF3 remain elusive. MicroRNAs (miRNAs) emerge as pivotal post-transcriptional gene regulators, exerting substantial impact on diverse pathological and physiological pathways. This comprehensive review encapsulates our current understanding of the intricate regulatory nexus between NMD and miRNAs, with particular emphasis on the essential role played by UPF3B in neurodevelopment. Additionally, we bring out the significance of the 3'-untranslated region (3'-UTR) as the molecular bridge connecting NMD and miRNA-mediated gene regulation. Furthermore, we provide an in-depth exploration of diverse computational tools tailored for the prediction of potential miRNA targets. To complement these computational approaches, we delineate experimental techniques designed to validate predicted miRNA-mRNA interactions, empowering readers with the knowledge necessary to select the most appropriate methodology for their specific research objectives.


Asunto(s)
MicroARNs , Degradación de ARNm Mediada por Codón sin Sentido , MicroARNs/metabolismo , MicroARNs/genética , Humanos , Proteínas de Unión al ARN/metabolismo , Proteínas de Unión al ARN/genética , ARN Mensajero/metabolismo , ARN Mensajero/genética , Animales , Regulación de la Expresión Génica
7.
Chem Biodivers ; 21(5): e202400067, 2024 May.
Artículo en Inglés | MEDLINE | ID: mdl-38500408

RESUMEN

Tuberculosis is a communicable disease which affects humans particularly the lungs and is transmitted mainly through air. Despite two decades of intensive research aimed at understanding and combating tuberculosis, persistent biological uncertainties continue to hinder progress. Nowadays, heterocyclic compounds have proven themselves in effective treatment of tuberculosis because of their wide range of biological and pharmacological activities. Antituberculosis or antimycobacterial agents encompass a broad array of compounds utilized singly or in conjunction to combat Mycobacterium infections, spanning from tuberculosis to leprosy. Here, we summarize the synthesis of various heterocyclic compounds which includes the greener synthetic route as well as use of nano compounds as catalyst along with their anti TB activities.


Asunto(s)
Antituberculosos , Compuestos Heterocíclicos , Pruebas de Sensibilidad Microbiana , Mycobacterium tuberculosis , Antituberculosos/farmacología , Antituberculosos/química , Antituberculosos/síntesis química , Compuestos Heterocíclicos/química , Compuestos Heterocíclicos/farmacología , Compuestos Heterocíclicos/síntesis química , Humanos , Mycobacterium tuberculosis/efectos de los fármacos , Tuberculosis/tratamiento farmacológico , Estructura Molecular
8.
J Family Med Prim Care ; 13(1): 124-128, 2024 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-38482316

RESUMEN

Background: As centuries and millennia passed, tuberculosis remains the major health threat for millions of people. Due to this resurgence of tuberculosis, scientists around the globe have intensified their research efforts to curb down the transmission of this disease and that is the reason which led to the development of new and efficient diagnostic tools, one such being the rapid cartridge-based nucleic acid amplification test which can give the real-time results and that too in a short period of time. These diagnostic tools which are based on the latest technologies help in paving the way to eliminate tuberculosis by early detection method and further prevent the transmission. Aim: In this study, we did a comparative analysis of the effectiveness of CBNAAT technique in the early detection of Mycobacterium tuberculosis over the conventional method of Ziehl-Nielsen microscopy as diagnostic modalities. Materials and Methods: Comparative analysis of CBNAAT (GeneXpert) and Ziehl-Nielsen staining test was done as diagnostic modalities using standard protocols. Results: Out of total 300 samples, 153 were female, 146 were male, while one was transgender. For all these samples, the positivity rates were 48% for the CBNAAT technique and 21.3% for ZN staining method, respectively. For extrapulmonary samples, positivity rates were 49.1% and 11.86% for CBNAAT and ZN microscopy, respectively, while the same for pulmonary samples was 47.7% and 23.6%, respectively. Conclusions: ZN microscopy and CBNAAT are both initial tests for the detection of Mycobacterium tuberculosis, but the introduction of CBNAAT is a boon for peripheral sites. The higher positivity rate of CBNAAT over ZN staining is the icing on the cake with the ability to detect even those cases that could be missed by the latter.

9.
Dalton Trans ; 53(5): 2294-2305, 2024 Jan 30.
Artículo en Inglés | MEDLINE | ID: mdl-38197298

RESUMEN

Layered materials with a robust structure and reversible intercalation behavior are highly sought-after in applications involving energy conversion and storage systems, energy converting devices, supercapacitors, batteries, superconductors, photonic materials, and catalysis involving hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), solar cells and sensors. In the current study, quasi-2D rhombohedral Bi0.775Ln0.225O1.5 (Ln = La, Pr, Nd, Sm, and Eu) samples, synthesized by a solution combustion route, have been demonstrated to intercalate iodine reversibly. A solid-vapor reaction was employed to intercalate iodine at moderate temperatures, and deintercalation occurred on heating at higher temperatures. Expansion of the rhombohedral c-axis by ∼10 Šoccurred, and the iodine between the interlayers existed as triiodide ions (I3-) in an unsymmetrical fashion. The amount of intercalated iodide has been determined from thermogravimetric analysis. Electron microscopic analysis confirmed these systems' intercalation and subsequent lattice expansion. In the diffuse reflectance spectra, charge transfer from the triiodide ions to the host oxide was noticed, and it caused the absorption edge to fall beyond the visible region for the intercalated samples. XPS analysis of iodine intercalated Bi0.775Pr0.225O1.5 has shown the mixed valence states for Pr and the existence of I3- along with some IO3- species. The quasi-2D structure was stable during the thermal deintercalation process. The evaluation of iodine intercalated Bi0.775Ln0.225O1.5 (Ln = La, Pr, Nd, Sm, and Eu) samples as anode material in the lithium-ion battery system has given quite promising results, exhibiting fast Li+-ion diffusion, low charge transfer resistance, good reversible capacity, capacity retention (after cycling back to 10 mA g-1), and structural stability (after long cycles).

10.
Bioorg Med Chem Lett ; 97: 129561, 2024 01 01.
Artículo en Inglés | MEDLINE | ID: mdl-37967655

RESUMEN

Following the economic and social state of humanity, Malaria is categorized as one of the life-threatening illness epidemics in under developed countries. For the eradication of the same, 1,2,4-trioxanes 17a1-a2, 17b1-b2, 17c1-c2 15a-c, 18 and 19 have been synthesized continuing the creation of a novel series. Additionally, these novel compounds were tested for their effectiveness against the multidrug-resistant Plasmodium yoelii nigeriensis in mice model using both oral and intramuscular (im) administration routes. The two most potent compounds of the series, 17a1 and 17a2, demonstrated 100 % protection at 48 mg/kg x 4 days via oral route, which is twice as potent as artemisinin. In this model artemisinin provided 100 % protection at a dose of 48 mg/kg × 4 days and 80 % protection at 24 mg/kg × 4 days via im route.


Asunto(s)
Antimaláricos , Artemisininas , Plasmodium yoelii , Animales , Ratones , Antimaláricos/farmacología , Relación Estructura-Actividad , Resistencia a Múltiples Medicamentos , Artemisininas/farmacología
11.
Phys Chem Chem Phys ; 25(48): 32807-32812, 2023 Dec 13.
Artículo en Inglés | MEDLINE | ID: mdl-38047469

RESUMEN

The present work investigates the role of the external electric field (EEF) in boosting the C-N cross-coupling reaction between 2-chlorobenzoic acid and propylamine, by computing the reaction rates and energy barrier. The investigation suggests that the reaction can become barrierless by choosing an electric field in the appropriate direction, resulting in a quadrillionfold increase in the reaction rate in the presence of an EEF. We also found that the efficiency of the electric field depends on the dipole moment of the reactants, and hence, the results of the present work are general in nature and should be applicable to a variety of C-N cross-coupling reactions.

12.
J Educ Health Promot ; 12: 318, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-38023082

RESUMEN

BACKGROUND: Happiness is an important factor for everyone's good health and general well-being. Medical students need to manage a lengthy medical curriculum, clinical postings, and the stressful environment of hospital setting, which may have considerable effects on their happiness. No such studies have been conducted in the remotely located Andaman and Nicobar (A and N) islands. Hence, the current study was conducted to determine the level of happiness and associated factors among medical college students of the Andaman and Nicobar islands. METHODS AND MATERIALS: A cross-sectional study was conducted among 315 medical students of the A and N islands. The happiness of students was measured using the Oxford Happiness Questionnaire. Chi-square test and multiple logistic regression were used for data analysis. RESULTS: Among all the students, 42.5% were happy. There was a significant association between happiness and the relationship of students with family and friends, physical exercise, spiritual beliefs, the presence of stress, and traumatic events. The multiple logistic regression revealed that good relationship with friends increased the odds of happiness of students significantly with an adjusted odd ratio (OR) of 3.204 (1.641-6.257), whereas the presence of stress decreased the happiness of students significantly with an adjusted OR of 0.430 (0.254-0.730). CONCLUSION: Good relations with friends emerged as a positive predictor of happiness, whereas stress emerged as a negative predictor of happiness among the students. Hence, human relationships, stress management, physical exercise or sports, and orientation to spiritual health should be given emphasis in the medical curriculum.

13.
ACS Org Inorg Au ; 3(5): 254-265, 2023 Oct 04.
Artículo en Inglés | MEDLINE | ID: mdl-37810412

RESUMEN

Designing efficient, economical heterogeneous catalysts for the Knoevenagel condensation reaction is highly significant owing to the importance of reaction products in industries as well as pharmaceutics. Herein, we have designed and synthesized biguanidine-functionalized basic magnetically retrievable cobalt ferrite nanoparticles (CFNPs) for the synthesis of Knoevenagel condensation products using benzaldehydes and active methylene compounds (malononitrile/ethyl cyanoacetate/cyanoacetamide). Several advanced techniques, such as Fourier transform infrared (FT-IR), thermogravimetric analysis (TGA), powder X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and vibration sample magnetometry (VSM), were utilized to precisely characterize the catalyst. The robust features of the current approach involve outstanding catalytic performance, solvent-free reaction conditions, ease of catalyst retrievability, easy workup procedure, large substrate tolerance, high turnover frequency (TOF) values (up to 486.88 h-1), values of green chemistry metrics such as E-factor (0.15), reaction mass efficiency (RME) value (87.07%), carbon efficiency (93.4%), and atom economy (AE) value (88.10%) close to their ideal values, and recyclability up to eight runs without a considerable reduction in activity, boosting the appeal of this approach from a commercial and ecological point of view.

14.
J Infect Dis ; 2023 Oct 21.
Artículo en Inglés | MEDLINE | ID: mdl-37863472

RESUMEN

Tuberculosis (TB) is the second leading infectious killer after COVID-19. Standard anti-tubercular drugs exhibit various limitations like toxicity, lengthy, and unresponsive to dormant and drug resistant organisms. Here, we report that all-trans-retinoic acid (ATRA) improves M.tb clearance in mice while treating with anti-tubercular drug isoniazid (INH). Interestingly, ATRA promoted activities of lysosomes, mitochondria, and production of various inflammatory mediators in macrophages. Furthermore, ATRA upregulated the expression of genes of lipid metabolic pathways in macrophages. Along this line, we registered that ATRA activated MEK/ERK pathway in macrophages in-vitro and MEK/ERK and p38 MAPK pathways in the mice. Finally, ATRA induced both Th1 and Th17 responses in lungs and spleens of M.tb-infected mice. Taken together, these data indicated that ATRA provides beneficial adjunct therapeutic value by modulating MEK/ERK and p38 MAPK pathways and thus warrants further testing for human use.

15.
J Conserv Dent Endod ; 26(4): 420-423, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37705551

RESUMEN

Background: Cleaning and shaping represent a vital step in the endodontic procedure. In routine endodontic therapy, the fracture of nickel-titanium (NiTi) instruments is a procedural problem creating a major obstacle to therapy. Aim: This study examines the life span of one Neoendo Flex and ProTaper Next (PTN) rotary file using reciprocating motion and compares the time required by both file systems for canal preparation. Materials and Methods: One hundred maxillary permanent central incisors were selected. In that, fifty teeth are utilized in a reciprocating motion (RM) with the PTN file (n = 25) and Neoendo Flex file (n = 25). To check fractured resistance and the overall root canal preparation time, fifty more teeth are employed in continuous motion (CM) with canals prepared using PTN (n = 25) and Neoendo Flex (n = 25). All canals are prepared following the sequence of respective files. Later, the fracture mechanism of the files was inspected using a scanning electron microscope. Results: In an RM motion, both PTN and Neoendo Flex files can be used in a minimum of 25 canals in single-rooted teeth. Statistical analysis using the Mann-Whitney U-test showed no significant difference in total time taken by PTN and Neoendo Flex in both motions. Conclusion: Within the limitation of this study, the RM was found to be better than CM with less incidence of instrument fracture.

16.
Clin Case Rep ; 11(9): e7811, 2023 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-37736483

RESUMEN

Key Clinical Message: Managing acute pancreatitis secondary to hypertriglyceridemia in pregnancy is challenging. The use of intravenous insulin along with lipid lowering drugs can be an option in settings where plasmapharesis and gene therapy are unavailable. Abstract: Acute pancreatitis secondary to hypertriglyceridemia is rare but various studies have highlighted it as the third most common cause following gallstones and alcohol consumption. Managing acute pancreatitis is always challenging; even more challenging during pregnancy. We present a case of a 31-year- old female with a history of recurrent pancreatitis secondary to hypertriglyceridemia with a current episode of acute pancreatitis at 21 weeks of gestation.

17.
Ann Med Surg (Lond) ; 85(7): 3722-3724, 2023 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-37427207

RESUMEN

Spontaneous uterine rupture in an unscarred uterus is very rare. It is found to be rarer after in-vitro fertilization. It is associated with significant morbidity and mortality if not diagnosed and treated promptly. Case presentation: Thirty three years female with twin pregnancy following in-vitro fertilization after 11 years of marriage presented to emergency department with lower abdominal pain at 36 weeks 3 days of gestation and was planned for emergency caesarean section for precious twin pregnancy in labour. Clinical findings and investigation: She was vitally stable and on palpation of abdomen, there was generalized tenderness along with guarding. All the investigations were within normal limits. Intervention and outcome: Emergency caesarean section was performed under subarachnoid block which revealed a 6×2 cm fundal uterine rupture with no active bleeding which was repaired in layers. The babies were extracted with a lower uterine segment incision. First twin cried immediately after birth while the second one needed resuscitation and mechanical ventilation due to perinatal asphyxia. Conclusion: Even though rare in a previously unscarred uterus, uterine rupture can present in different forms and thus, requires vigilant evaluation of the patient and prompt intervention to avoid significant maternal or foetal morbidity and mortality.

18.
Chem Biodivers ; 20(7): e202300433, 2023 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-37306062

RESUMEN

A series of compounds was synthesized and characterized to explore new antimicrobial agents. These compounds were evaluated by using the agar cup plate method. The most active compound exhibited a zone of inhibition 18±0.09 mm and 19±0.09 mm against E. Coli and S. aureus, respectively. To gain insights into the intermolecular interactions, molecular docking studies were performed at the active site of the glucosamine fructose 6 phosphate synthase (GlcN 6 p) enzyme (PDB Id: 1XFF). The results of the molecular docking studies are in agreement with the pharmacological evaluation with potent compounds, exhibiting docking scores of -11.2. However, deformability, B-factor and covariance computations showed a result that the most active compound favored molecular connections with the protein. Therefore, our research is important for the development of antimicrobial agents.


Asunto(s)
Antiinfecciosos , Azetidinas , Antibacterianos/química , Simulación del Acoplamiento Molecular , Staphylococcus aureus , Escherichia coli , Antiinfecciosos/química , Pruebas de Sensibilidad Microbiana , Relación Estructura-Actividad , Estructura Molecular
19.
Inorg Chem ; 62(24): 9471-9483, 2023 Jun 19.
Artículo en Inglés | MEDLINE | ID: mdl-37266964

RESUMEN

Recognizing the deficiency in the hole and electron doping outcomes in layered bismuth-based oxyhalides intergrowths, the current study was addressed to the doping of Ca2+ and Zr4+ for Y3+ in Bi2YO4Cl. The samples were rapidly synthesized by a sol-gel auto combustion method and characterized extensively. Up to 30 mol % Y could be substituted with Ca in tetragonal symmetry and without the appearance of any additional phase. The unit cell parameters varied nonlinearly with the elongation of the Y-O bond. The Raman spectra supported the local site distortion. The calcium-substituted samples displayed selected area electron diffraction characteristics similar to those of Bi2YO4Cl. A blueshift of the absorption edge was noticed with increasing calcium content yielding optical band gap values in the 2.40-2.57 eV range. The creation of 10% Bi5+ in Bi2Y0.70Ca0.30O4Cl was established with the help of XPS measurements and redox titrations. The higher reactivity of Bi5+ in an aqueous solution has been demonstrated for the oxidation of As(III) to As(V). Electron doping through Zr4+ incorporation was possible up to 30 mol % in Bi2YO4Cl. The Y-O bonds are contracted, and the Bi-O bonds are elongated with increasing Zr4+ content. Zr4+'s incorporation induced a local distortion. The color of the sample changed from bright yellow to deep yellow with Zr inclusion, resulting in a progressive decrease in optical band gap values. The introduction of electrons caused the reduction of 13.6% of Bi(III) to Bi(0). These results have established the vulnerability of Bi2O2 chains to charge carriers in Bi2YO4Cl. Density functional theory (DFT) calculations were implemented to understand the electronic and optical properties of the pristine and doped compounds. From the band structure calculations, the chosen compounds were found to be indirect band gap semiconductors. The results of the DFT calculations were in good agreement with the experiment; however, for the doped cases, virtual crystal approximation has been used considering uniform doping at the Y-site.

20.
Future Med Chem ; 15(8): 679-697, 2023 04.
Artículo en Inglés | MEDLINE | ID: mdl-37170810

RESUMEN

Aim: The objective of the present study is to design and synthesize diverse piperazine-1,2,3-triazole scaffolds as key pharmacophores possessing antimicrobial/anticancer activities. Materials & methods: Twenty-four scaffolds were synthesized via a click-inspired synthetic protocol and were assayed for anticancer activity using the methyl thiazolyl tetrazolium assay and for antimicrobial potency by serial dilution. Results: Among all the tested 1,2,3-triazole scaffolds, compounds 7i (IC50: 5.22 ± 0.05 µM) and 7a (IC50: 5.34 ± 0.13 µM) exhibited good anticancer activity, and 7x also showed notable antimicrobial activity. Molecular docking studies of potent analogs 7i and 7a were performed to provide an insight into their binding interactions. Conclusion: Compound 7x is considered a valuable lead compound for further optimization of anticancer and antimicrobial agents.


Asunto(s)
Antiinfecciosos , Antineoplásicos , Simulación del Acoplamiento Molecular , Triazoles/química , Piperazina/farmacología , Antiinfecciosos/química , Relación Estructura-Actividad , Antineoplásicos/química , Estructura Molecular
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