Molecular Structure, Molecular Docking and Molecular Dynamic Simulation of 3,7-Dihydroxy-1,2-Dimethoxyxanthone for its Anticancer Activity DOI

Abdulkabir O. Oladimeji,

Bel Youssouf G. Mountessou, P. Poornima

et al.

Published: Jan. 1, 2024

A naturally occurring xanthone, named 3,7-dihydroxy-1,2-dimethoxyxanthone was experimentally and computationally investigated for its anticancer activity. Single crystal X-ray diffraction (XRD) analysis revealed that the compound crystallises in triclinic space group P1 with a = 7.0454(7), b 7.5955(9), c 12.3462(14) Å, 𝛼 95.700(4), β 𝛾 108.802(4)°, Z 2. Vibrational frequencies (IR, UV NMR), electronic properties, chemical reactivity descriptors, molecular structure of were by DFT calculations using Gaussian 09 package at B3LYP/6-311+G* level theory. All showed correlations to experimental data. Analysis descriptors indicated hard electrophilic molecule. While first order hyperpolarizability value indicative good nonlinear optical (NLO) material whose stability arising from hyperconjugative interactions charge delocalisation analysed natural bond orbital (NBO). Thermodynamic parameters title molecule various temperatures are presented. The docked on proteins prostate, cervical, breast, melanoma cancer cells, results comparable binding energies standard chemotherapeutic agent, doxorubicin small differences range 0.2−0.7 kcal mol−1. Given significant potential prostate cervical cell lines, dynamic properties bound state ligand two selected further examined through 200 ns Molecular Dynamics (MD) simulation. relatively overall higher simulation time than free target. these findings afterwards confirmed vitro cytotoxic activity compound, which has inhibiting against human lines IC50 values 9.55 9.19 µM, respectively comparison drug, additionally demonstrated innocuousness towards normal kidney lines.

Language: Английский

Synthesis and Therapeutic Potential of selected Schiff Bases: In vitro Antibacterial, Antioxidant, Antidiabetic, and Computational Studies DOI
Adesola A. Adeleke, Segun D. Oladipo, Robert C. Luckay

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(5)

Published: Feb. 2, 2024

Abstract In this study, three Schiff base compounds, (E)‐N ‐(4‐bromophenyl)‐1‐(2‐nitrophenyl)methanimine ( L 1 ), (E)‐ 2‐((mesitylimino)methyl)phenol 2 and ‐(4‐bromophenyl)‐1‐(pyridin‐2‐yl)methanimine 3 were synthesized characterized by various spectroscopic techniques. The antibacterial activity of the compounds was evaluated against Gram‐positive Gram‐negative bacteria, with demonstrating most significant activity. also for their antioxidant using DPPH, FRAP, NO scavenging assays. While exhibited concentration‐dependent free radicals, not as that reference, Trolox. Furthermore, – tested α‐amylase α‐glucosidase inhibitory activity, showing highest among compounds. DFT study showed is chemically reactive having lowest energy band gap value 3.82 eV in acetonitrile, experimental solvent. Molecular docking predicted have very strong inhibition equivalents to standard drugs bacteria diabetes. All stronger than acarbose, while only acarbose. It can be deduced theoretical studies corroborate well experimental, electron‐withdrawing group displayed better medicinal properties electron‐donating counterparts.

Language: Английский

Citations

10
Computational bioprospection of selected plant secondary metabolites against VP7 (capsid protein) of rotavirus A DOI Creative Commons
Adedayo Ayodeji Lanrewaju, Abimbola M. Enitan, Saheed Sabiu

et al.

Scientific African, Journal Year: 2024, Volume and Issue: 23, P. e02109 - e02109

Published: Feb. 2, 2024

Despite the global implementation of prequalified oral vaccines by World Health Organization (WHO) in numerous countries, rotavirus A (RVA) have continued to be principal cause acute dehydrating diarrhoea children under five years age. Unfortunately, there are no authorized anti-rotaviral medications. Hence, it is crucial prioritize development specialized therapeutics combat rotaviral infections. For first time, Spondias mombin, Macaranga barteri and Dicerocaryum eriocarpum metabolites were screened using computational techniques identify potential novel modulators with broad-spectrum activity against VP7 epitopes (capsid protein) RVA. Compounds poor pharmacokinetics drug-likeness out from initial top 20 identified molecular docking. Thereafter, dynamics (MD) simulation was used assess ability resulting compounds modulate selected epitopes. Remarkably, all lead had higher negative binding free energy than tizoxanide across three VP7, apigenin-4′-glucoside having highest affinity for VP7A (-24.13 kcal/mol) VP7C (-43.67 while VP7D observed 2SG (-36.08 kcal/mol). Interestingly, (-18.24 kcal/mol, -31.21 -36.08 kcal/mol), -43.67 -33.52 gnetin L (-21.21 -27.56 -32.48 better affinities VP7A, C D relative (-10.36 -18.32 -12.98 respectively. Generally, thermodynamically stable (1.88 Å), ellagic acid (2.45 Å) sericetin (2.22 being most While this study unearths compounds' promising investigated epitopes, further confirmatory vitro vivo studies imperative, efforts underway towards achieving task.

Language: Английский

Citations

4
Density functional theory and molecular dynamics simulation-based bioprospection of Agathosma betulina essential oil metabolites against protein tyrosine phosphatase 1B for interventive antidiabetic therapy DOI Creative Commons
Oluwaseye Adedirin, Rukayat Abiola Abdulsalam,

Khadeejah O Nasir-Naeem

et al.

Heliyon, Journal Year: 2025, Volume and Issue: unknown, P. e42239 - e42239

Published: Jan. 1, 2025

Language: Английский

Citations

0
In Silico Study of Two Linear Furanocoumarins for Dual Inhibition of Human Rhinovirus and SARS‐CoV‐2 DOI Open Access
Bel Youssouf G. Mountessou, Mbah Bake Maraf, Nadine Tseme Wandji

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(5)

Published: Jan. 30, 2025

Abstract In the discovery of antiviral drugs, targeting 3‐chymotrypsin‐like cysteine protease (3CLpro) severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) is advantageous for developing a broad‐spectrum agent treatment coronaviruses and other viruses, such as rhinoviruses. The promising biological activities linear furanocoumarins reported in literature, addition to their quantum electronic properties, led silico study these compounds. Analysis chemical reactivity descriptors 3‐methoxypsoralen ( 1 ) 3,5‐dimethoxypsoralen using DFT ab initio Hartree–Fock (HF) methods indicates that compounds are more water‐soluble, which favorable characteristic clinical applications. Vibrational spectroscopy data also presented. Molecular docking results revealed strongly bind 3CLpro with relative affinities −5.5 −5.6 kcal mol −1 , respectively. They were docked against human rhinovirus HRV3C main protease, −8.4 −7.3

Language: Английский

Citations

0
Unravelling the chemical and pharmacological contour of plants of the genus Duguetia A. St.-Hil. (Annonaceae): a mini-review DOI
Iliassou L. Mouafon, Bel Youssouf G. Mountessou,

Alain W. Ngouonpe

et al.

Phytochemistry Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: March 28, 2025

Language: Английский

Citations

0
Waste to Medicine: Evidence from Computational Studies on the Modulatory Role of Corn Silk on the Therapeutic Targets Implicated in Type 2 Diabetes Mellitus DOI Creative Commons

Ayesha Akoonjee,

Adedayo Ayodeji Lanrewaju, Fatai Oladunni Balogun

et al.

Biology, Journal Year: 2023, Volume and Issue: 12(12), P. 1509 - 1509

Published: Dec. 11, 2023

Type 2 diabetes mellitus (T2DM) is characterized by insulin resistance and/or defective production in the human body. Although antidiabetic action of corn silk (CS) well-established, understanding mechanism (MoA) behind this potential lacking. Hence, study aimed to elucidate MoA different samples (raw and three extracts: aqueous, hydro-ethanolic, ethanolic) as a therapeutic agent for management T2DM using metabolomic profiling computational techniques. Ultra-performance liquid chromatography-mass spectrometry (UP-LCMS), silico techniques, density functional theory were used compound identification predict MoA. A total 110 out 128 identified secondary metabolites passed Lipinski’s rule five. The Kyoto Encyclopaedia Genes Genomes pathway enrichment analysis revealed cAMP hub signaling pathway, which ADORA1, HCAR2, GABBR1 key target genes implicated pathway. Since gallicynoic acid (−48.74 kcal/mol), dodecanedioc (−34.53 tetradecanedioc (−36.80 kcal/mol) interacted well with GABBR1, respectively, are thermodynamically stable their formed compatible complexes, according post-molecular dynamics simulation results, they suggested drug candidates therapy via maintenance normal glucose homeostasis pancreatic β-cell function.

Language: Английский

Citations

5
Cheminformatics bioprospection of selected medicinal plants metabolites against trypsin cleaved VP4 (spike protein) of rotavirus A DOI
Adedayo Ayodeji Lanrewaju, Abimbola M. Enitan, Martin M. Nyaga

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(20), P. 10652 - 10671

Published: Sept. 20, 2023

Rotaviruses have continued to be the primary cause of acute dehydrating diarrhoea in children under five years age despite global introduction four World Health Organization (WHO) prequalified oral vaccines over 106 countries. Currently, no medication is approved by Food and Drug Administration (FDA) specifically for treating rotavirus A-induced diarrhoea. Consequently, it important focus on developing prophylactic curative therapeutics combat rotaviral infections. For first time, this study computationally screened identified metabolites from

Language: Английский

Citations

4
Exploring the Potential of N‐Benzylidenebenzohydrazide Derivatives as Antidiabetic and Antioxidant Agents: Design, Synthesis, Spectroscopic, Crystal Structure, DFT and Molecular Docking Study DOI Creative Commons
Ibrahim Waziri, Tunde L. Yusuf, Monsuru T. Kelani

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(35)

Published: Sept. 12, 2024

Abstract Hydrazone‐type Schiff bases have been widely explored owing to their therapeutic properties. These compounds are known antibacterial, antifungal, anticancer, and antioxidant properties, among others. In the present study, six hydrazone‐based ( BB1 – BB6 ) were synthesized by reaction between derivatives of benzaldehyde benzo hydrazide in methanolic medium presence catalytic amount formic acid. The characterized using various spectroscopic techniques such as NMR 1 H, 13 C, COSY, DEPT, HSQC, HMBC, NOESY), FTIR, UV‐Vis, elemental (CHN) analysis, high‐resolution mass spectroscopy. addition, single crystal structures BB2 , BB4 obtained. vitro antidiabetic potential was evaluated on glucosidase, amylase, NO, FRAP, DPPH assays, respectively. all showed higher activity than To further explore chemical reactivity properties mechanism action against tested DFT molecular docking study performed, results obtained reinforce experimental data.

Language: Английский

Citations

1
Bioprospection for antiviral compounds from selected medicinal plants against RNA polymerase of rotavirus A using molecular modelling and density functional theory DOI Creative Commons
Adedayo Ayodeji Lanrewaju, Abimbola M. Enitan, Saheed Sabiu

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: unknown, P. 100745 - 100745

Published: Sept. 1, 2024

Language: Английский

Citations

1
Stability of bonds, kinetic stability, energy parameters, spectral characterization, GC–MS and molecular descriptors studies on coumarine, 3-[2-(1-methyl-2-imidazolylthio)-1-oxoethyl] DOI

E. Dhanalakshmi,

P. Rajesh,

P. Kandan

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136544 - 136544

Published: Sept. 9, 2023

Language: Английский

Citations

3