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

Benjamin, Innocent; Louis, Hitler; Ekpen, Francis O.; Gber, Terkumbur E.; Gideon, Mathias E.; Ahmad, Iqrar; Unimuke, Tomsmith O.; Akanimo, Nyong P.; Patel, Harun; Eko, Ishegbe J.; Simon, Ojima; Agwamba, Ernest C.; Ejiofor, Emmanuel U.

doi:10.1080/10406638.2022.2160773

Cited by 26 publications

(5 citation statements)

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Section: Resultsmentioning

confidence: 99%

“…A detailed theoretical analysis of the nature of the electronic charge transfer within and between the molecules and the complexes respectively was studied using the Second Order Perturbation Theory of Fock Matrix in NBO basis. [47] The nature of the localized electronic interactions within or between chemical species can be accurately determined within the limits of accuracy of the level of theory employed in the particular study which in this case is ωB97XD using the custom def2svp basis set. Fundamentally, every natural bond orbital corresponds to a visible element of the molecule from the Lewis structure purview thus the NBO method of molecular charge transfer analysis is peculiar in that it analyses the electron transfer from the Lewis-type base (donor species) to the Lewistype acid (acceptor species) in a localized state unlike the canonical molecular orbital theories.…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

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Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohammadi,

Louis,

Benjamin

et al. 2024

ChemistrySelect

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Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface.

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Section: Resultsmentioning

confidence: 99%

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohammadi,

Louis,

Benjamin

et al. 2024

ChemistrySelect

Self Cite

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“…can be found in previous studies because the same settings were used for the examined systems here. [ 67–69 ]…”

Section: Methodsmentioning

confidence: 99%

Design, synthesis, biological evaluation, and in silico studies of quinoxaline derivatives as potent p38α MAPK inhibitors

Anjali,

Kamboj,

Alam

et al. 2023

Archiv der Pharmazie

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A new series of quinoxaline derivatives possessing the hydrazone moiety were designed, synthesized, and screened for in‐vitro anti‐inflammatory activity by the bovine serum albumin (BSA) denaturation technique, and for antioxidant activity, by the (2,2′‐diphenyl‐1‐picrylhydrazyl (DPPH) radical scavenging assay. The synthesized compounds were also tested for p38α mitogen‐activated protein (MAP) kinase inhibition. The in‐vivo anti‐inflammatory activity was assessed by the carrageenan‐induced rat paw edema inhibition method. All the compounds (4a–n) exhibited moderate to high in‐vitro anti‐inflammatory activity. Compound 4a displayed the highest inhibitory activity in the BSA assay (83.42%) in comparison to the standard drug diclofenac sodium (82.90%), while 4d exhibited comparable activity (81.87%). The DPPH assay revealed that compounds 4a and 4d have free radical scavenging potential (74.70% and 74.34%, respectively) comparable to the standard butylated hydroxyanisole (74.09%). Furthermore, the p38α MAP kinase inhibition assay demonstrated that compound 4a is highly selective against p38α MAP kinase (IC50 = 0.042) in comparison to the standard SB203580 (IC50 = 0.044). The five most active compounds (4a–4d and 4f) with good in‐vitro profiles were selected for in‐vivo anti‐inflammatory studies. Compounds 4a and 4d were found to display the highest activity (83.61% and 82.92% inhibition, respectively) in comparison to the standard drug diclofenac sodium (82.65% inhibition). These compounds (4a and 4d) also exhibited better ulcerogenic and lipid peroxidation profiles than diclofenac sodium. The molecular docking and molecular dynamics simulation studies were also performed and found to be in agreement with the p38α MAP kinase inhibitory activity.

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“…The protein ligand complex system was placed to the SPC water model's water box. In the system builder, sodium and chloride ions were introduced to neutralise the charges, followed by 0.15 M NaCl salt concentrations to mimic human physiological conditions [21,22]. Then the build system was minimized using a xed parameter of the OPLS3e force eld to remove electronic clashes between protein structures and align the protein structure inside the simulation boundaries appropriately.…”

Section: Docking and Molecular Dynamic (Md) Simulation Study Of The S...mentioning

confidence: 99%

Synthesizes, characterization, molecular modelling studies and bioactivity of a novel bicyclic compound of δ-lactam with oxazepine ring containing-sulphur substitute using an economic method

Muslim

Guma

Abedulrahman

et al. 2023

Preprint

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Penicillin resistance is a commonly present and controversial matter due to the misuses by people for various reasons. However, little studies have been examined the bioactivity of the 5 and 6 membered rings. In this study, we aimed to synthesize a new compound contain 5- membered ring following a short and low cost method and combined it with oxazepine ring via Schiff bases to produce a bicyclic molecule (Lactozepine). In vitro examinations were implemented to assess the bioactivity of the prepared compound such as anti-bacterial, anti-fungal and anti-oxidant which has shown a wide zone of inhibition of lactozepine against Streptococcus pneumoniae but no inhibition was shown against Kelbesilla pneumoniae and Staphylococcus aureus except at a high concentration similar to the result of the anti-fungal assessment. Furthermore, lactozepine showed worthy anti-oxidant activity against free radical formation. The molecular modelling and docking assessment showed availability of lactozepine to bind to bacterial proteins and inhibit their growth with lowest free energy for the greatest and strong binding affinity with the PDB crystal structures 1VQQ, 2WAE, 1PYY and 1IYS were between − 6.5 and − 7.9 kcal/mol. Moreover, the molecular MD dynamic simulation showed that RMSF (root mean square fluctuation) for the assessed protein's amino acids remained consistent and tightly bound to lactozepine in the dynamic state. The novel compound of lactozepine having δ-lactam rings attached to oxazepine showed a bioactivity that are hopeful for in vivo studies in the future.

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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

Cited by 26 publications

References 73 publications

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Design, synthesis, biological evaluation, and in silico studies of quinoxaline derivatives as potent p38α MAPK inhibitors

Synthesizes, characterization, molecular modelling studies and bioactivity of a novel bicyclic compound of δ-lactam with oxazepine ring containing-sulphur substitute using an economic method

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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

Cited by 26 publications

References 73 publications

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Design, synthesis, biological evaluation, and in silico studies of quinoxaline derivatives as potent p38α MAPK inhibitors

Synthesizes, characterization, molecular modelling studies and bioactivity of a novel bicyclic compound of δ-lactam with oxazepine ring containing-sulphur substitute using an economic method

Contact Info

Product

Resources

About

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