Computational and Molecular Docking Study of 1-Guanidinosuccinimide and Benzene-Ethanamine, 2,5-Difluoro- [[Equation]] , 3,4-Trihydroxy-N-Methyl with Mouse Double Minute 2 for Potential Anticancer Agent DOI
Bulus Bako,

J. P. Shinggu,

Humphrey Sam Samuel

и другие.

Опубликована: Янв. 1, 2023

Cancer remains a formidable challenge in healthcare, casting long shadow over human health and well-being. The relentless pursuit of effective cancer therapies has driven researchers to explore diverse avenues. In recent years, computational methods have emerged as powerful tools drug discovery, offering cost-effective time-efficient approach identifying potential candidates. objective this study is aimed at elucidating the anticancer 1-Guanidinosuccinimide Benzene-ethanamine, 2,5-difluoro-β, 3,4-trihydroxy-n-methyl for possible interactions with Mouse double minute 2, pivotal protein pathways. Gaussian 09 was employed quantum chemical calculations, utilizing Becke-3-Lee-Yang-Par (B3LYP) level theory standard 6-311(d,p) basis set investigate molecular structures compounds various solvation environments, including DMSO, ethanol, methanol. In-silico docking analysis AutoDock Vina assess binding 4ZFI, uncovering interactions. Subsequently, in-silico pharmacokinetics ADMET profiling SwissADME pkCSM provided concise evaluation drug-like properties, essential development. Molecular reveals that both bind 4ZFI affinity -5.9 -6.6 kcal/mol respectively. This attributed combination interactions, hydrogen bonds, pi-alkyl, hydrophobic, van der Waal's Compound 2's array positions it promising therapeutic candidate targeting anti-cancer agent, advantage compound 1 terms versatility strength. Both show promise viable candidates, aligning Lipinski's rule. To unlock their full expedite development, advisable conduct additional research experimental validation.Top Form

Язык: Английский

Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules DOI Creative Commons
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani

и другие.

Scientific Data, Год журнала: 2024, Номер 11(1)

Опубликована: Июль 7, 2024

Abstract We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM) dataset that contains structural and electronic information of 59,783 low-and high-energy conformers 1,653 molecules with a total number atoms ranging from 2 to 92 (mean: 50.9), containing up 54 28.2) non-hydrogen atoms. To gain insights into solvent effects as well collective dispersion interactions for drug-like molecules, we have performed QM calculations supplemented treatment many-body (MBD) structures properties in gas phase implicit water. Thus, AQM over 40 global local physicochemical (including ground-state response properties) per conformer computed at tightly converged PBE0+MBD level theory gas-phase whereas modified Poisson-Boltzmann (MPB) model water was used solvated molecules. By addressing both molecule-solvent interactions, can serve challenging benchmark state-of-the-art machine learning methods property modeling de novo generation large (solvated) pharmaceutical biological relevance.

Язык: Английский

Процитировано

8
Retraction: Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H2S gas DOI Creative Commons
Hitler Louis, Daniel Etiese, Tomsmith O. Unimuke

и другие.

RSC Advances, Год журнала: 2025, Номер 15(14), С. 10621 - 10621

Опубликована: Янв. 1, 2025

Retraction of ‘Computational design and molecular modeling the interaction nicotinic acid hydrazide nickel-based complexes with H 2 S gas’ by Hitler Louis et al. , RSC Adv. 2022, 12 30365–30380, https://doi.org/10.1039/D2RA05456F.

Язык: Английский

Процитировано

0
The Effects of Khat Chewing among Djiboutians: Dental Chemical Studies, Gingival Histopathological Analyses and Bioinformatics Approaches DOI Creative Commons
Fatouma Mohamed Abdoul‐Latif, Ayoub Ainane,

Ali Mérito

и другие.

Bioengineering, Год журнала: 2024, Номер 11(7), С. 716 - 716

Опубликована: Июль 15, 2024

This study examined the effects of khat chewing on oral gingival conditions by adopting a targeted process which combined physicochemical analyses teeth, histopathological examinations gums, and bioinformatics modeling. The evaluation teeth in consumers compared to non-consumers was carried out using specific analytical techniques; hence, results this initial investigation revealed significant erosion tooth enamel due chewing, as well an alteration essential chemical composition teeth. Additionally, complemented preliminary studies showing severe inflammation gums mucosa users. understanding these enriched analysis, where modeling via computational methods. phase molecular docking mechanisms, including interaction between cathinone, main alkaloid khat, protein receptors involved protection tissues against infections. In summary, multidisciplinary research provided in-depth view health issues related combining experimental with perspectives.

Язык: Английский

Процитировано

3
Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas DOI Creative Commons

Celine K. Ngwang,

Felicite Majoumo‐Mbe, Emmanuel N. Nfor

и другие.

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100352 - 100352

Опубликована: Окт. 26, 2023

Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus theoretical simulations based on density functional theory at ɷB97XD/def2svp level computation to examine their potential act effectively as phosgene gas adsorbent materials. According our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with molecules. It was discovered improved in conductivity stability adsorption Ni_Str01_Cl became more conductive. The variation HOMO LUMO energies graphically depicted State (DOS) plots. For all complexes, significant intramolecular interactions between filled unfilled orbitals observed. Co_Str02 also exhibited maximum perturbation energies, which shows it is stable investigated adsorption. active sites realized from MESP map are clear evidence capacity studied Topology analysis suggests both covalent nature noncovalent interaction. Furthermore, non-covalent interaction demonstrated weak bonded vdW type metal molecule. This good COCl2 molecule adsorbing complexes. From calculation, Ni-Str01_Cl observed negative -6.531 eV a short distance strong chemisorption whereas positive found other Hence, Ni_Str01 considered better compared surfaces. groundwork using bases detect molecules laid by current research.

Язык: Английский

Процитировано

7
Synthesis, experimental and theoretical spectroscopic electronic elucidation along with biological assessment and molecular docking studies on 2-(3-(1,4-diazepan-1-yl)propyl)isoindoline-1,3-dione − Antidepressant drug DOI

R.M. Indirani,

S. Geetha,

V.S. Jeba Reeda

и другие.

Journal of Molecular Liquids, Год журнала: 2024, Номер 409, С. 125408 - 125408

Опубликована: Июль 1, 2024

Язык: Английский

Процитировано

2
Computational insights of 1-Guanidinosuccinimide and Benzene-ethanamine, 2,5-difluoro-β- 3,4-trihydroxy-n-methyl with MDM2 as Potential Anticancer Agent DOI Creative Commons
Bulus Bako, Emmanuel E. Etim,

J. P. Shinggu

и другие.

Research Square (Research Square), Год журнала: 2024, Номер unknown

Опубликована: Июль 31, 2024

Abstract Cancer remains a significant challenge in healthcare, spurring ongoing exploration for effective therapies. Computational methods, emerging as invaluable tools drug discovery, have garnered attention their cost-effectiveness and efficiency. In this study, we investigate the anticancer potential of 1-Guanidinosuccinimide Benzene-ethanamine, 2,5-difluoro-β, 3,4-trihydroxy-n-methyl, targeting Mouse double minute 2, critical protein cancer pathways. Quantum chemical calculations with GAUSSIAN 09 (B3LYP; 6-311(d,p)) explored molecular structures across various solvation environments (Dimethyl Sulfoxide (DMSO) , ethanol, methanol). Docking analysis using AutoDock Vina revealed binding to 4ZFI, affinities -5.9 -6.6 kcal/mol, indicating diverse interactions. In-silico pharmacokinetics ADMET profiling underscored favorable drug-like properties. Compound 2 emerged promising therapeutic candidate, showing superior versatility strength. Both compounds adhere Lipinski's rule, suggesting viable candidates. Further research experimental validation are advocated realize expedite development efforts.

Язык: Английский

Процитировано

0
Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules DOI Creative Commons
Mathias Hilfiker, Leonardo Medrano Sandonas, Marco Klähn

и другие.

Lecture notes in computer science, Год журнала: 2024, Номер unknown, С. 47 - 57

Опубликована: Сен. 19, 2024

Язык: Английский

Процитировано

0
Structural, electronic characterization, and antiviral potential of a thiadiazol derivative targeting nucleoprotein of Lassa fever virus: insights from DFT investigation, pharmacokinetic, and molecular docking DOI Creative Commons
Bassey O. Ekpong, Musa Runde, Providence B. Ashishie

и другие.

Discover Chemistry., Год журнала: 2024, Номер 1(1)

Опубликована: Сен. 27, 2024

Язык: Английский

Процитировано

0
Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation DOI

Arifa B. Farzana,

Mashood F. M. Ahamed,

S. Ambika

и другие.

Zeitschrift für Physikalische Chemie, Год журнала: 2023, Номер 238(2), С. 313 - 338

Опубликована: Дек. 5, 2023

Abstract The effectiveness of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one as a corrosion inhibitor for mild steel in acidic conditions was investigated herein through the experimental and theoretical approach. Experimental results demonstrated that this compound acts reliable ( η %) environments, with its inhibition efficiency increasing concentration rises. Adsorption behavior on surface followed Langmuir Temkin adsorption isotherms. Electrochemical polarization tests indicated exhibited mixed type, impedance spectroscopy revealed an increase charge transfer resistance higher concentrations. Examination using SEM Atomic Force Microscopy (AFM) confirmed formation protective film. Wettability characteristics were assessed contact angle method. Frontier molecular orbital analysis HOMO LUMO values both neutral protonated forms compound. At 289 °C, interaction energy found to be approximately −146.3006 kJ/mol system −135.8122 system, while at 318 corresponding −140.6106 −147.6022 kJ/mol. These findings collectively suggest potential industrial utility effective inhibitor.

Язык: Английский

Процитировано

1
Computational and Molecular Docking Study of 1-Guanidinosuccinimide and Benzene-Ethanamine, 2,5-Difluoro- [[Equation]] , 3,4-Trihydroxy-N-Methyl with Mouse Double Minute 2 for Potential Anticancer Agent DOI
Bulus Bako,

J. P. Shinggu,

Humphrey Sam Samuel

и другие.

Опубликована: Янв. 1, 2023

Cancer remains a formidable challenge in healthcare, casting long shadow over human health and well-being. The relentless pursuit of effective cancer therapies has driven researchers to explore diverse avenues. In recent years, computational methods have emerged as powerful tools drug discovery, offering cost-effective time-efficient approach identifying potential candidates. objective this study is aimed at elucidating the anticancer 1-Guanidinosuccinimide Benzene-ethanamine, 2,5-difluoro-β, 3,4-trihydroxy-n-methyl for possible interactions with Mouse double minute 2, pivotal protein pathways. Gaussian 09 was employed quantum chemical calculations, utilizing Becke-3-Lee-Yang-Par (B3LYP) level theory standard 6-311(d,p) basis set investigate molecular structures compounds various solvation environments, including DMSO, ethanol, methanol. In-silico docking analysis AutoDock Vina assess binding 4ZFI, uncovering interactions. Subsequently, in-silico pharmacokinetics ADMET profiling SwissADME pkCSM provided concise evaluation drug-like properties, essential development. Molecular reveals that both bind 4ZFI affinity -5.9 -6.6 kcal/mol respectively. This attributed combination interactions, hydrogen bonds, pi-alkyl, hydrophobic, van der Waal's Compound 2's array positions it promising therapeutic candidate targeting anti-cancer agent, advantage compound 1 terms versatility strength. Both show promise viable candidates, aligning Lipinski's rule. To unlock their full expedite development, advisable conduct additional research experimental validation.Top Form

Язык: Английский

Процитировано

0