Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100091 - 100091

Published: June 28, 2022

Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at spectroscopic properties, density functional theory (DFT) calculations, and molecular docking chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) order see if it can be used as chemotherapeutic medication for treatment castration-resistant prostate cancer(CRPC). The frontier orbitals (FMO), Fukui reactivity functions, non-linear optics (NLO), natural bond (NBO) were investigated further using DFT 6–311++G (d, p) with five different (B3LYP, B3PW91, ɷB97XD, PBEPBE, M06–2X) investigation studied structural properties. experimental theoretical vibration analysis synthesized molecule employing investigations solvents B3PW91/6–311++G found good agreement. results three proteins (4XVE, 1XF0, 5Y8Y) PMMA showed binding affinities when compared standard drug (Darolutamide) (DLA). indicated have an excellent potential CRPC.

Language: Английский

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Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

ACS Omega, Journal Year: 2022, Volume and Issue: 7(39), P. 35118 - 35135

Published: Sept. 19, 2022

Upon various investigations conducted in search for a nanosensor material with the best sensing performance, need to explore these materials cannot be overemphasized as associated attributes are of vast interest researchers. Hence, there is investigate adsorption performances metal-doped fullerene surfaces: C59Au, C59Hf, C59Hg, C59Ir, C59Os, C59Pt, C59Re, and C59W on thiourea [SC(NH2)2] molecule using first-principles density functional theory computation. Comparative study has been carried out models four functionals, M06-2X, M062X-D3, PBE0-D3, ωB97XD, two double-hybrid (DH) DSDPBEP86 PBE0DH, reference at Gen/def2svp/LanL2DZ. The visual weak interactions such quantum atoms analysis noncovalent interaction invoked ascertain results, hence we arrived conclusive scientific report. In all cases, observed described physisorption phenomena, CH4N2S@C59Pt complex exhibits better than its studied counterparts between transition surfaces. Also, comparative study, DH functionals show performance estimating energies due their reduced mean absolute deviation (MAD) root-mean-square (RMSD) values (MAD = 1.0305, RMSD 1.6277) 0.9965, 1.6101) respectively.

Language: Английский

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Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Journal of the Indian Chemical Society, Journal Year: 2022, Volume and Issue: 99(7), P. 100532 - 100532

Published: May 26, 2022

Language: Английский

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Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(7), P. 5958 - 5975

Published: Aug. 24, 2022

Tetrahydropalmatine have been experimentally reported to promising biological applications, although detailed theoretical investigation on its structural activities regarding potency as a potential anti-inflammatory drug candidate has not reported. In that regard, this present work focuses the experimental and of tetrahydropalmatine. The studied structure was isolated followed by calculations within framework density functional theory (DFT) employing 6-311++G(d,p) basis set. Theoretical characterization observed agree different groups were analyzed. Molecular electronic properties compound investigated using five functionals: B3LYP, PBE0, TPSSTPSS, M06-2X, wB97XD for comparative purposes which be more reactive at PBE0 stable geometry levels theory. most intense interaction from perturbation energy analysis δ→δ* PBEO with stabilization 108120.75 kcal/mol. activity molecular docking simulations results revealed proteins PDB IDs: 4Z69, 5V0V, 6U4X, 6U5A possess best pose binding affinities −7.6, −6.8, −6.6 −6.4 kcal/mol respectively.

Language: Английский

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Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100094 - 100094

Published: July 2, 2022

Density Functional Theoretical (DFT) and molecular docking studies have been used to elucidate the antineoplastic potential of ligand 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone (MET) its platinum(II) zinc(II) complexes. The frontier orbital global quantum reactivity parameters were study stability modeled energy gap showed that complexes their in order Pd[MET] < [MET] Zn[MET] suggesting a higher Pd complex compared Zn(II) congener. NBO indicated Pd(MET)Cl highest E(2) energies exhibiting interaction arising from strong coordination thiolato sulfur chloride atoms around Pd2+ as seen σ*S21 -Pd13→ σ*Pd31 – Cl32 transition. QTAIM revealed density electrons follows [Pd(MET)Cl] >[Zn(MET)Cl] > [MET], while computational drug design protocols carried out provided binding affinity Zn(MET)Cl MET which again presents having greater activity. Our DFT findings are excellent agreement with previous experimental reports thereby affirming these possible candidates for chemotherapeutic treatment against human colon tumor cell lines (HCT 116) .

Language: Английский

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Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca₁₂O₁₂ Nanocages: An Intuition from DFT

ACS Omega, Journal Year: 2023, Volume and Issue: 8(15), P. 13551 - 13568

Published: April 3, 2023

The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, incorporation functionalized pristine nanostructures cancer therapy offers substantial prospects curb persistent problems ineffective administration target sites. potential (Ca12O12) formyl (-CHO)- amino (-NH2)-functionalized (Ca12O12-CHO Ca12O12-NH2) derivatives efficient nanocarriers 5-fluorouracil (5FU) was studied at B3LYP-GD3(BJ)/6-311++G(d,p) theoretical level in two electronic media (gas solvent). To effectively account all adsorption interactions on investigated surfaces, studies well topological analysis based quantum theory atoms molecules (QTAIM) noncovalent were exhaustively utilized. Interestingly, obtained results divulged that 5FU interacted favorably with both Ca12O12 its derivatives. energies calculated be -133.4, -96.9, -175.6 kcal/mol, respectively, Ca12O12, Ca12O12-CHO, Ca12O12-NH2. Also, NBO stabilization revealed presence among O3-H32, O27-C24, O10-C27, N24-H32 surface. However, 5FU@Ca12O12-CHO portrayed least energy due considerable destabilization molecular complex by computed deformation energy. Therefore, 5FU@Ca12O12 5FU@Ca12O12-NH2 acted better nanovehicles 5FU.

Language: Английский

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Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1265, P. 133318 - 133318

Published: May 19, 2022

Language: Английский

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Crystal structure analysis, magnetic measurement, DFT studies, and adsorption properties of novel 1-(2,5-dimethyphenyl)piperazine tetrachlorocobaltate hydrate

Materials Today Communications, Journal Year: 2022, Volume and Issue: 34, P. 104965 - 104965

Published: Nov. 29, 2022

Language: Английский

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Electronic structure theory investigation on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

Arabian Journal of Chemistry, Journal Year: 2022, Volume and Issue: 15(9), P. 104026 - 104026

Published: June 2, 2022

Organic carbonyl-based compounds with redox-active site have recently gained full attention as organic cathode material in lithium-ion batteries (LIBs) owing to its high cyclability, low cost, abundance, tunability of their chemical structure compared traditionally used inorganic material. However, the utilization LIBs is limited poor charge capacity and dissolution lower molecular weight species electrolytes. In this study, we theoretically investigated five set cyclohexanone derivatives (denoted as: H1, H2, H3, H4, H5) influence functional groups (-F -NH2) on electrochemical properties using advanced level density theory (DFT) Perdew-Burke-Ernzenhof hybrid (PBE0) at 6-31+G(d,p) basis set. line result gotten, HOMO-LUMO results revealed that compound H5 most reactive among studied exhibiting energy gap values 0.552, 0.532, 0.772 eV for free optimized structures structurally engineered electron withdrawing group (EWG) donating (EDG) respectively. Also, from lithiated only one lithium atom displayed H2 exhibited interesting redox potential all state (1108.28 W h kg−1, 4.92 V vs Li/Li+), EWG (648.22 3.313 EDG (1002.4 5.011 Li/Li+). From our result, can infer H3 corresponding potential, theoretical value Li/Li+, 1108.28 225.26 mA g−1 5.168 V, 1041.61 201.55 are suitable be employed derivatives.

Language: Английский

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Computational study on the interactions of functionalized C₂₄NC (NC=C, –OH, –NH₂, –COOH, and B) with chloroethylphenylbutanoic acid

Canadian Journal of Chemistry, Journal Year: 2022, Volume and Issue: 101(1), P. 11 - 24

Published: Aug. 30, 2022

Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid (CPB) all carbon fullerene nanocage, (C 24 NC), boron functionalized nanocage NC@B@CPB), carboxylate NC@COOH@CPB), amino NC@NH 2 @CPB), hydroxy NC@OH@CPB) materials. To understand effectively interaction drug surface, topological analysis conducted via atoms in molecule (quantum molecules) noncovalent approach. Electronic such as quantum chemical descriptors, natural bond orbital nonlinear optics are equally considered reported. All computations were achieved at B3LYP-D3 ωB97XD levels with 6-311++G(d, p) basis set. The results indicate that energy CPB C NC its derivatives range −0.52 2.89 eV indicating physisorption chemisorption mechanism prevalent mechanisms adsorption. 23 B@CPB, OH@CPB, NH @CPB observed possess best characteristics be transport vehicles for due their strong nature (chemisorption) solubility solution.

Language: Английский

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