Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100296 - 100296

Published: Aug. 30, 2023

The profound impact of health challenges related to libido, encompassing sexual dysfunction, hormonal imbalances, relationship difficulties, stress, anxiety, depression, and the effects certain medical conditions or medications, calls for urgent mitigative measures. As a result, this study meticulously explores compound Resveratrol (Res) uncover its substantial properties concerning libido enhancement. was optimized using DFT/ωB97XD/6-311G++(d, p) basis set in different solvents, namely DMSO (dimethyl sulfoxide), ethanol, water. Notably, geometry investigation reveals that structural bond variations can be attributed factors such as solvent polarity, screening effects, hydrogen bonding, solvation energy, conformational preferences. Substantially, Frontier Molecular Orbital (FMO) analysis explored HOMO values resulting 7.59198eV, 7.5514eV, 7.59687eV RES_DMSO, RES_EtOH, RES_H2O, respectively. Correspondingly, their LUMO were found 7.5955eV, 7.5648eV, 7.5982eV, leading respective band gaps 0.0035eV, 0.0133eV, 0.0014eV. Remarkably, RES_H2O displayed smallest energy gap (0.0014eV) among interacting compounds, indicating increased conductivity sensitivity. Furthermore, natural orbital revealed had highest permutation three complexes (376.5 kcal/mol 371.79 378.77 RES_H2O), stronger interaction between donor acceptor orbitals. Finally, molecular docking studies unveiled notable difference binding affinity, with RES exhibiting greater affinity 1UDT at -8.1 compared 1UDU, which demonstrated -6.6 kcal/mol. Thus, has potential reverse erectile dysfunction improve by inhibiting activities phosphodiesterase (1UDT 1UDU), ultimately promoting vasodilatory signals from cGMP smooth muscles penis, enhanced erection. These groundbreaking findings offer promising prospects development new effective drugs combat various conditions.

Language: Английский

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Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

ACS Omega, Journal Year: 2023, Volume and Issue: 8(11), P. 9861 - 9872

Published: March 8, 2023

Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin surface for proper drug delivery systems was carried out utilizing DFT simulations. The study aims to assess efficacy doped (doped with boron, nitrogen, phosphorus, and sulfur atoms) in increasing its stability efficiency intermolecular interactions, hence facilitating optimal delivery. energies were found follow a decreasing order B@ACD-HU>N@ACD-HU>P@ACD-HU>S@ACD-HU −0.046, −0.0326, −0.015, 0.944 kcal/mol, respectively. S@ACD-HU complex, unlike previous systems, had physical energy. N@ACD-HU B@ACD-HU complexes shortest bond lengths 1.42 Å (N122-C15) 1.54 (B126-C15), HOMO LUMO values also high identical −6.367 −2.918 eV (B@ACD-HU) −6.278 −1.736 (N@ACD-HU), respectively, confirming no chemical interaction. has largest energy gap 4.54 eV. For QTAIM analysis plots, maximum electron density ellipticity index detected B@ACD-HU, 0.600 au (H70-N129) 0.8685 (H70-N129), but exhibited Laplacian 0.7524 a.u (H133-N122). fragments' TDOS, OPDOS, PDOS strong interaction greater than 1, they different Fermi levels, highest value −8.16 complex. Finally, NCI revealed that noncovalent. According literature, van der Waals form interactions is used forces cavities. more greenish color spatial These two have outperformed other resulting efficient They negative energies, length, HOMO/LUMO gap, stabilization energy, strongest bonding effect, density, index, binds together.

Language: Английский

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Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100275 - 100275

Published: July 27, 2023

With increasing incidences of antifungal resistance, biofilm formation, and its predilection for vulnerable populations, Candida albicans have been reported to cause a wide range infections, from superficial skin irritations life-threatening systemic diseases. Therefore, understanding addressing the infections associated with has become an urgent imperative in realm global healthcare. As result, this study employed DFT calculations at DFT/ωB97XD/6–311++G (2d, 2p) level optimize geometric properties two compounds: (Z)-N'-(4-(4-bromophenyl)-3-(4-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide (4-FBC) (Z)-N'-(4-(4-bromophenyl)-3-(2-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide(2-FBC). Significantly, employing spectral analysis techniques such as FT-IR NMR, compounds were characterized identified. Additionally, (4-FBC 2-FBC) exhibited comparable reactivity stability, more promising potential water than gas phase. The Molecular Electrostatic Potential (MESP) density States (DOS) shed light on electrical characteristics intermolecular interactions occurring during chemical processes. Furthermore, natural bond orbital (NBO) provided insights into second-order perturbation energies presence intense interactions, evident order their concentrated interaction thus: 4-FBC_gas (668.34 kcal/mol) > 4-FBC _water (563.98 2-FBC _gas (978.64 Kcal/mol) 2-FBC_water (696.46 Kcal/mol). pharmacokinetics indicated favorable intestinal absorption, low distribution, cytotoxicity profiles, although required further optimization due slower clearance, enzyme immunotoxicity concerns. In addition, molecular docking revealed robust binding affinities significant conventional hydrogen bonds. optimal positions (best pose) complexes determined -8.7, -8.4, -8.3 kcal/mol, -8.6, -8.5, respectively, when interacting 4YDE, 3DRA, 1EAG. These findings provide strong evidence supporting pharmacological suitability effective choices inhibiting treating albicans.

Language: Английский

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Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1279, P. 134978 - 134978

Published: Jan. 15, 2023

Language: Английский

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Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(10), P. 8690 - 8709

Published: Dec. 5, 2022

Sulfonamide-based carboxamide drugs have multiple active sites that confers them with a variety of chemical and pharmacological activities. The combination structural functionalities has been established to be vital in the drug discovery process. synthesis novel, nontoxic, cheap effective anti-parasitic analogues is trending aspect pharmaceutical medicinal chemistry research. In this research, synthesis, characterization, density functional theory (DFT) investigation reactivity anti-trypanosomal simulation benzenesulphonamide-based derivatives was carried out for 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)acetamide(BPNA), 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropanamide (BPNPP), 2-[N-(benzenesulfonyl)-1-phenylformamido]-3-(1H-indol-2-yl)-N-(4-nitrophenyl)propenamide (BPINP) 2-[N-(benzenesulfonyl)-1-phenylformamido]-4-methyl-N-(4-nitrophenyl)pentanamide (BPMNP) following an environmentally friendly zinc chloride catalyst mediated synthesis. lower value HOMO-LUMO energy gap (2.9756 eV) observed BPMNP indicated its higher biological activity. global electrophilicity index (ω), which related hardness potential line other descriptors showed order > BPINP BPNPP BPNA. NBO analysis σ → σ*, σ* →π*, π π*, π* transitions were all compounds while lowest highest stabilization energy, respectively. From molecular docking analysis, again, most stable binding − 9.6 kcal/mol bond length 1.99 Å, evidently performing better than standard −7.6 2.89 obtained follow decreasing as thus; BPNA strongly indicates alkane-substituted benzenesulphonamide carboxamides especially possess potent curative properties against trypanosomiasis.

Language: Английский

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Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N ² -phenyl-N ⁴ -(4-Phenyl-5-(Phenyl Diazinyl)-2λ ³ , 3 λ ² - Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(9), P. 7942 - 7969

Published: Dec. 28, 2022

AbstractTo combat the rise of multidrug-resistant microorganisms like methicillin-resistant Staphylococcus aureus (MRSA), new antibiotic classes are required. Hence, experimental and theoretical calculation utilizing density functional theory (DFT) approach in-silico molecular docking have been exploited in this study on title molecule: (E)-6-chloro-N2-phenyl-N4-(4-phenyl-5-(phenyl diazinyl)-2λ3, 3 λ2- thiazol-2-yl)-1, 3, 5-triazine-2,4- diamine (CPTD) at B3PW91, ɷB97XD, PBE0/6-311++G(d, p) level to elucidate its drug potential against MRSA. Molecular analysis was performed proposed structure using following proteins PDB: ID 3T07, 4DKI, 6H50, 6U3Y best binding scores with ligand were examined be −9.6 kcal/mol, −7.2 −6.4 −8.6 kcal/mol respectively. However, it's worth noting that 3T07 displayed greater ability revealing essential amino acids as several active sites seen adhering efficiently CPTD. The dynamic simulation corroborated case protein backbone atoms, it found average RMSD values for complexes CPTD + 6H5O, and, 2.719 Å, 4.122 4.021 4.619 Å Thus, can fervently stated substantiates antibacterial or inhibitory than clindamycin, hereafter developed pharmaceutically curb MRSA.Keywords: Methicillin resistant (MRSA)DFTpharmacokineticmolecular AcknowledgementsThe authors acknowledge centre high performance computing (CHPC), University Johannesburg, South Africa providing computational resources research project.Disclosure statementNo conflict interest reported by author(s).Author contributionsHL: Project conceptualization, design, supervision. IB: Writing, results extraction, analysis, manuscript first draft. GEM, TEG FOE: Manuscript revision, review, proofreading, editing, analysis. TOUIA, HP: PN, OS, ECA, EUE, IJE: Resources, editing.Additional informationFundingThis not funded any Governmental Non-governmental agency.

Language: Английский

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Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1292, P. 136049 - 136049

Published: June 27, 2023

Language: Английский

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Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 24

Published: May 22, 2023

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR 13C NMR, FT-IR, along with detailed investigation density functional theory (DFT), in-silico molecular docking, dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable energy gap of 3.7–7.8 for variable functionals, similarly, structural parameters show close agreement X-ray data bond lengths angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 C–H (1636, 1606, 1522, 1442 C–O (1192 1122 cm−1). drug-likeness analyses ADME studies showed ability good oral behavior investigated as it obeys Lipinski, Ghose, Veber Egan rules. Hepatotoxic immunotoxic activities were indicated toxicity/toxicological endpoints studied compound. docking a binding affinity −8.30 9.5 kcal/mol compound, which higher than standard drug. From dynamic simulation results, chlorogenic-2H14 (complex B) variations in RMSD values less 3Å, indicating protein structure underwent minor conformational changes throughout Chlorogenic-protein complexes had average RGyr 3.704 − 4.907Å, compaction during Therefore, can be said has potential to effective an agent cholera management, obtained platform further in-vitro, vivo clinical trials.

Language: Английский

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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

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

Published: June 28, 2023

Owing to the fact that use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter concern due its persistence and potential harm environment human health. Detecting addressing DDVP contamination is crucial protect health mitigate ecological impacts. Hence, this study focuses on harnessing properties fullerene (C60) carbon materials, known for their biological activities high importance, develop efficient sensor DDVP. Additionally, sensor's performance enhanced by doping it with gallium (Ga) indium (In) metals investigate sensing trapping capabilities molecules. The detection carefully examined using first-principles density functional theory (DFT) at Def2svp/B3LYP-GD3(BJ) level theory, specifically analyzing adsorption chlorine (Cl) oxygen (O) sites. energies Cl site were determined - 57.894 kJ/mol, 78.107 99.901 kJ/mol Cl_DDVP@C60, Cl_DDVP@Ga@C60, Cl_DDVP@In@C60 interactions, respectively. At O site, found be 54.400 114.060 114.056 O_DDVP@C60, O_DDVP@Ga@C60, O_DDVP@In@C60, energy analysis highlights chemisorption strength between surfaces molecule sites adsorption, indicating exhibits higher energy, which more favorable according thermodynamics analysis. Thermodynamic parameters (∆H ∆G) obtained from suggest considerable stability indicate spontaneous reaction in order O_DDVP@Ga@C60 > O_DDVP@In@C60 O_DDVP@C60. These findings demonstrate metal-decorated adsorbed biomolecule offer sensitivity detecting organophosphate

Language: Английский

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Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

Journal of Biomolecular Structure and Dynamics, Journal Year: 2022, Volume and Issue: 41(19), P. 10136 - 10160

Published: Dec. 15, 2022

In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5-dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)-phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5-triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic (DTPS2) have been synthesized characterized using FT-IR, UV-vis, NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS, ωB97XD/aug-cc-pVDZ level theories for electronic structural properties. In-vitro analysis, molecular docking, dynamic (MD) simulation compounds was conducted to investigate anti-inflammatory potential COXs enzymes. Docking indicates binding affinity -9.57, -9.60, -6.77 -7.37 kcal/mol DTPS1, DTPS2, Ibuprofen Diclofenac which agrees with in-vitro assay. Results MD simulation, sulphonic group in DTPS1 has > 30% interaction hydroxyl oxygen atoms amino residues, but 35% DTPS2. It can be said that DTPS2 induce inhibitory effect on halt biosynthesis prostaglandins (PGs), a chief mediator inflammation pain mammals.Communicated by Ramaswamy H. Sarma.

Language: Английский

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