Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent DOI

Aniekan E. Owen,

Ernest C. Agwamba,

Mathias E. Gideon

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 238(2), P. 363 - 400

Published: Dec. 13, 2023

Abstract Cervical cancer is one of the most prevalent cancer-related diseases, causing accelerated morbidity and mortality rates in low-income countries African states. This study explores potential (3 R ,3′ )-2,2′,3,3′-tetrahydroneoprzewaquinone (TDN) as a treatment for cervical by investigating its structural molecular properties using modelling technique, which include; DFT, docking, dynamic simulation. The results are promising, with TDN demonstrating exceptional stability energy gap ( E g ) well through natural bond order analysis (NBO). π → σ* electronic transitions were found to contribute mainly molecule’s stability, an outstanding total stabilization (2) ). Docking exercises showed that binds more favorably pro-apoptotic receptor 4s0o stronger H-bond compared conventional DOX drug, interacted less effectively strongly anti-apoptotic protein, forming strong H-bond. Molecular dynamics simulations also revealed TDNʼs interaction protein (TDN_4S0o) was stable than standard drug (DOX_4s0o). plot indicated could interact both anti receptors, approximately 1 4 hydrogen bonds between TDN_1g5M respect each picosecond (ps) ranging from 0 1000 ps. In contrast, number fluctuated when (1g5M), 5 H-bonds. Overall, these suggest may be promising candidate treatment.

Language: Английский

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide DOI
Hetal I. Soni, Navin B. Patel, Iqrar Ahmad

et al.

Journal of Biochemical and Molecular Toxicology, Journal Year: 2024, Volume and Issue: 38(1)

Published: Jan. 1, 2024

Abstract Isonicotinohydrazide is the first‐line medication in prevention and treatment of tuberculosis. Antitubercular, antibacterial, antifungal, antiviral, anti‐inflammatory, antimalarial activity, anticancer, antineoplastic anti‐HIV activity are all demonstrated by drugs with a pyrimidine ring. The current study focuses on synthesis N‐(4‐(substituted‐phenyl)‐6‐(substituted‐aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoylhydrazinyl) acetamide from isonicotinohydrazide. Newly synthesized compounds were characterized spectral studies (IR, 1 H‐NMR, 13 C‐NMR, mass spectroscopy). They screened for their antituberculosis, antimalarial, antiprotozoal activities compared standard drugs. Molecular docking isonicotinohydrazide‐bearing motifs was also done some active compounds.

Language: Английский

Citations

4
Exploring the Volatility, Phase Transitions, and Solubility Properties of Five Halogenated Benzaldehydes DOI Creative Commons
Ana R.R.P. Almeida, Bruno D. A. Pinheiro, G. Léon

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(7), P. 1551 - 1551

Published: March 31, 2025

Halogenated benzaldehydes possess unique chemical properties that render them valuable in pharmaceutical synthesis, pesticide formulation, and dye production. However, thorough thermodynamic data for these compounds remain scarce. This study aims to fill this knowledge gap by investigating key physical of several halogenated benzaldehydes, namely 4-chlorobenzaldehyde, 4-bromobenzaldehyde, 2,3-dichlorobenzaldehyde, 2,4-dichlorobenzaldehyde, 2,6-dichlorobenzaldehyde. The determined include volatility, phase transitions, water solubility, all which are crucial predicting the environmental fate compounds. vapor pressures both crystalline liquid phases were measured using a reliable static method, allowing determination standard molar enthalpies, entropies, Gibbs energies sublimation vaporization, as well their triple points. melting temperature enthalpy, along with isobaric heat capacity phase, assessed differential scanning calorimetry. Water solubility was evaluated at 25 °C through saturation shake-flask complemented ultra-violet visible spectroscopy. By combining data, additional such hydration Henry’s law constants derived. experimental results integrated into existing databases, enhancing predictive models including temperature, pressure, energy hydration, constant. These findings significantly improve modeling capabilities, providing insights mobility various contexts.

Language: Английский

Citations

0
Computational exploration of FOXM1 inhibitors for glioblastoma: an integrated virtual screening and molecular dynamics simulation study DOI Creative Commons
Swati Kumari, Sudhir Varma, R. P. Parameswari

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 19

Published: Feb. 2, 2024

In this study, a comprehensive investigation of set phytochemicals to identify potential inhibitors for the Forkhead box protein M1 (FOXM1) was conducted. FOXM1 is overexpressed in glioblastoma (GBM) cells and plays crucial role cell cycle progression, proliferation, invasion. have shown promising results preclinical studies, ongoing clinical trials are assessing their efficacy GBM patients. However, there limited studies on identification novel compounds against attractive therapeutic target. To address this, NPACT database containing 1,574 used, employing hierarchical multistep docking approach, followed by an estimation relative binding free energy. By fixing user-defined XP-dock MM-GBSA cut-off scores −6.096 −37.881 kcal/mol, chemical space further narrowed. Through exhaustive analysis molecular interactions various pharmacokinetics profiles, we identified four compounds, namely NPACT00002, NPACT01454, NPACT00856, NPACT01417, as inhibitors. assess stability protein-ligand dynamic conditions, 100 ns Molecular dynamics (MD) simulations were performed. Furthermore, mechanics with generalized Born surface area solvation (MM-GBSA) based energy estimations entire simulation trajectories revealed strong affinity all towards FOXM1, surpassing that control drug Troglitazone. Based extensively studied approaches, propose these molecules hold promise applications GBM. experimental validation will be necessary confirm targeted therapies.

Language: Английский

Citations

2
Exploring the Antimicrobial and Antitubercular Potential of 1-Thia-4-azaspiro[4.5]decan-3-one Derivatives: Synthesis, Molecular Docking, and MD Simulations DOI
Parth P. Patel, Navin B. Patel, Manesh S. Tople

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141107 - 141107

Published: Dec. 1, 2024

Language: Английский

Citations

2
Unraveling the inhibitory potential of fatty acids from Cola lepidota seed against monoclonal antibody Fab fragment (9F8) (3VG0) leptin antagonism and restoration of ‘satiety’ in obesity condition: insight from quantum chemical analysis, pharmacokinetics, and molecular docking DOI
Obinna C. Godfrey, Eze A. Adindu, Uwem Okon Edet

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2024, Volume and Issue: 238(4), P. 763 - 796

Published: March 1, 2024

Abstract Obesity represents a significant global health issue that continues to escalate in prevalence. Interestingly, there is less explored connection between obesity and compromised leptin function. Prior studies have highlighted the limited availability of drugs address this hence, relentless struggle against persists need develop new therapeutic strategies becomes necessary. In present study, fatty acids from seed Cola lepidota were utilized prevent antibody Fab fragment (9F8) (3VG0), an antagonist binding pocket human receptor (ObR) thereby restoring ‘satiety’. This study first investigate effect plant derived C. for purpose reversing resistance condition. Our research employed experimental GCMS extraction technique theoretical FT-IR UV–vis analysis compared result with those reported literature. All computational methodologies carried out within framework density functional theory (DFT) at B3LYP/6-311++G(d,p) level while molecular docking pharmacokinetics biological activities druglikeness compounds. Result shows linoleic acid (LA), methylhexadecanoate (HXD), ocatadecanoic methyl ester (ODA) Bis(2-ethylhexyl) phthalate (BISP) recorded energy gaps 2.8216 eV, 7.4230 7.4244 5.5849 eV respectively, suggesting LA most reactive BISP stable as they lowest highest respectively. The dipole moment ( μ ) 6.1119 Debye (D) indicating it has polarizability capacity. order > HXD ODA. visualized electron localization function red regions are rich, followed by yellow region then green finally blue region. Electron was distributed O H atoms molecules strong electronegativity nature oxygen hydrogen LA, ODA absorbed light vacuum UV visible compounds exhibited C–H C–O stretching vibrations except lacks group. target protein (leptin antagonist) bis(-2ethylhexyl) having score −4.4 kcal/mol containing number favorable bond interactions LYS41, PRO42, GLN44, GLY43 residues along polypeptide L chain PRO173 receptor. These predominantly induced conformational changes amino sequence protein, disrupting its three-dimensional structure mitigating antagonistic effects domain (LBD) (ObR), thus, effectively obese Importantly, revealed drug-like properties no toxicity respect hepatotoxicity, immunotoxicity, cytotoxicity, mutagenicity, carcinogenicity did not also penetrate blood-brain barrier (BBB) or exhibit clearance delays. strategy presented highly thoughtful capable recording huge success management, reducing burden on other chronic diseases. Therefore, these positioned themselves promising agents reversal warranting interest potential drug candidates.

Language: Английский

Citations

1
Elucidating the efficacy of plant-derived triterpenoids for treating urinary tract infections: insights from experimental investigation, quantum chemical analysis, and molecular docking DOI
Victoria M. Bassey, Obinna C. Godfrey, Innocent Benjamin

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 237(10), P. 1617 - 1641

Published: Sept. 20, 2023

Abstract Urinary tract infections persist as recurring maladies in human health, triggered by diverse bacterial species. The rise of antibiotic resistance necessitates novel therapeutic agents. This investigation delves into the experimental and theoretical exploration three compounds—Methyl ganoderate B (A1), 12-acetoxy-15-hydroxy-3,7,11,23-tetraoxolanost-8-en-26-oic acid (A2), 15-hydroxy-3,7,11,23-tetraoxolanost-8,20-dien-26-oic (A3)—via Density Functional Theory (DFT). Leveraging geometrical optimization, spectroscopic (FT-IR, LC–MS) analysis, electronic property studies polar (water) non-polar (cyclohexane) solvents, we uncover their solvent-dependent stability reactivity. Quantum descriptors reveal A1’s elevated reactivity (−7.113 eV energy gap), while A2 showcases enhanced (−4.981 gap). Molecular docking investigations employing significant Escherichia coli adhesion proteins (PDB: 5LNE 5LNE) spotlight compounds’ superior binding affinities over standard drug (sulfamethoxazole). ADMET unveil druglikeness against E. -caused urinary infections. Notably, predicted toxicity evaluation assigns A1, A2, A3 LD50 values 5000 mg/kg, 6802 500 respectively, aligning with classes 5, 6, 4. Demonstrating non-hepatotoxic, non-cytotoxic, non-carcinogenic, non-mutagenic attributes, this study underlines substantial potential investigated compounds robust agents

Language: Английский

Citations

3
Single-crystal X-ray, spectroscopy, quantum chemical calculations, and molecular docking investigation of ruthenium (II) polypyridyl complexes of curcumin as a potential chemotherapy drug in the treatment of malignant glioblastoma (GBM) DOI
Abdullahi Ola Rajee, Joshua A. Obaleye, Hitler Louis

et al.

Chemical Papers, Journal Year: 2023, Volume and Issue: 78(3), P. 1567 - 1583

Published: Nov. 20, 2023

Language: Английский

Citations

2
Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent DOI

Aniekan E. Owen,

Ernest C. Agwamba,

Mathias E. Gideon

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 238(2), P. 363 - 400

Published: Dec. 13, 2023

Abstract Cervical cancer is one of the most prevalent cancer-related diseases, causing accelerated morbidity and mortality rates in low-income countries African states. This study explores potential (3 R ,3′ )-2,2′,3,3′-tetrahydroneoprzewaquinone (TDN) as a treatment for cervical by investigating its structural molecular properties using modelling technique, which include; DFT, docking, dynamic simulation. The results are promising, with TDN demonstrating exceptional stability energy gap ( E g ) well through natural bond order analysis (NBO). π → σ* electronic transitions were found to contribute mainly molecule’s stability, an outstanding total stabilization (2) ). Docking exercises showed that binds more favorably pro-apoptotic receptor 4s0o stronger H-bond compared conventional DOX drug, interacted less effectively strongly anti-apoptotic protein, forming strong H-bond. Molecular dynamics simulations also revealed TDNʼs interaction protein (TDN_4S0o) was stable than standard drug (DOX_4s0o). plot indicated could interact both anti receptors, approximately 1 4 hydrogen bonds between TDN_1g5M respect each picosecond (ps) ranging from 0 1000 ps. In contrast, number fluctuated when (1g5M), 5 H-bonds. Overall, these suggest may be promising candidate treatment.

Language: Английский

Citations

2