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, Год журнала: 2023, Номер 7, С. 100296 - 100296

Опубликована: Авг. 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.

Язык: Английский

---

Non-linear optical properties of 2,7-naphthyridine derivatives for optical switching applications: a DFT study

New Journal of Chemistry, Год журнала: 2024, Номер 48(6), С. 2689 - 2706

Опубликована: Янв. 1, 2024

A series of novel 2,7-naphthyridine derivatives were designed with potential applications in optical switching. The electronic properties and nonlinear the compounds extensively studied using DFT.

Язык: Английский

---

Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation

Journal of Molecular Structure, Год журнала: 2023, Номер 1295, С. 136744 - 136744

Опубликована: Сен. 30, 2023

Язык: Английский

---

Crystal structure analysis, hirshfield surface study, quantum chemical studies, and molecular docking investigations of a novel Cu(II) complex of 4-amino-6-methoxypyrimidine-based ligand

Journal of the Iranian Chemical Society, Год журнала: 2025, Номер unknown

Опубликована: Апрель 14, 2025

Язык: Английский

---

In-silico assessment of bioactive compounds from chewing stick (Salvadora persica) against N-acetylneuraminate lyase (5ZKA) of Fusobacterium nucleatum involved in salicyclic acid metabolism

Journal of Molecular Structure, Год журнала: 2024, Номер 1316, С. 138733 - 138733

Опубликована: Июнь 6, 2024

Язык: Английский

---

Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100338 - 100338

Опубликована: Окт. 11, 2023

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and potential for global dissemination, underscores an urgent call comprehensive eradication to safeguard public health. In light this, this research embarked on extensive investigation trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed thorough examination structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, NMR, with aim elucidating electronic, structural, biological properties. Seamlessly integrating experimental theoretical approaches at DFT/B3LYP/def2SVP level theory in FLTM_dmso, FLTM_gas, FLTM_H2O, FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), methanol (MeOH) phases, signifying efficient distribution target sites emphasizing as drug candidate. Conversely, FLTM_gas exhibited lower energy. Electronic properties further elucidated reactivity kinetic stability, FLTM_DMSO displaying lowest gap among solvents corresponding values 1.4168, 4.2159, 4.2175, 4.2749 eV. These findings mirrored compound's higher stability compared FLTM_MeOH, aligning principles chemical hardness softness. Results molecular docking introduced FLTM fever treatment candidate, surpassing Ribavirin binding affinities virus receptors. energies -6.5 kcal/mol, -7.2 -8.2 kcal/mol 7UOT, 3MX5, 3MX2, respectively, establishing interactions crucial amino acid residues. strongly advocate efficacy, meriting vitro vivo investigations clinical validation.

Язык: Английский

---

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

Zeitschrift für Physikalische Chemie, Год журнала: 2024, Номер 238(4), С. 763 - 796

Опубликована: Март 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.

Язык: Английский

---

X-Ray Crystallography, Molecular Interactions, DFT Study, and Molecular Docking Investigation of a Novel Noncentrosymmetric Cu(II) Complex of 2,6-Dimethylpyrimidin-4-(1 H)-One Based Ligand

Journal of Cluster Science, Год журнала: 2023, Номер 35(2), С. 481 - 495

Опубликована: Сен. 10, 2023

Язык: Английский

---

Exploring the Potential of Compounds Isolated from Laranthus micranthus for the Treatment of Benign Prostatic Hyperplasia: Comprehensive Studies on Spectroscopic, Reactivity, and Biological Activity

Chemistry Africa, Год журнала: 2023, Номер 7(2), С. 671 - 687

Опубликована: Окт. 2, 2023

Язык: Английский

---

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

Zeitschrift für Physikalische Chemie, Год журнала: 2023, Номер 238(2), С. 363 - 400

Опубликована: Дек. 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.

Язык: Английский

---