Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations DOI
Mohsen Doust Mohammadi, Hitler Louis, Innocent Benjamin

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(3)

Published: Jan. 18, 2024

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

Language: Английский

Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation DOI

Aniekan E. Owen,

Hitler Louis, Emmanuel U. Ejiofor

et al.

Chemistry Africa, Journal Year: 2023, Volume and Issue: 6(5), P. 2445 - 2461

Published: April 8, 2023

Language: Английский

Citations

8
Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling DOI
Ling Liu, Hitler Louis,

Bartholomew B. Isang

et al.

Applied Biochemistry and Biotechnology, Journal Year: 2023, Volume and Issue: 196(1), P. 417 - 435

Published: May 4, 2023

Language: Английский

Citations

8
Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots DOI Creative Commons
Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 6, P. 100224 - 100224

Published: May 7, 2023

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic exists mainly fish, shellfish, other aquatic life this, it may be contaminated edible consumables such rice poorly purified drinking water. Exposure this toxic gas can cause severe lung skin cancer well related cases. Therefore, the need develop more efficient sensing/monitoring devices signal detect presence excessive accumulation our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) investigate nanosensing efficacy metal-decorated coronene dot (QD); (CadecQD, AldecQD, KdecQD, MgdecQD) surface towards trapping AsH3 molecule an attempt which would help reducing health risk imposed by AsH3. The obtained from electronic studies reveals that engineered molecules interacted favorably at water phase than solvents, owing their varying calculated adsorption energies (Eads). It was observed decoration potassium aluminum into QD enhanced process onto KdecQD AldecQD surfaces with comparably moderate level stability exhibited said systems, evidently shown excellent energy gap (Eg) 6.9599 eV 7.3313 respectively for aforementioned surfaces.

Language: Английский

Citations

8
Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives DOI

Mashood Ahamed Fazul Mohamed,

Innocent Benjamin,

Gideon A. Okon

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(12), P. 6042 - 6064

Published: July 28, 2023

Owing to the significant gap in knowledge and understanding of mechanisms antimicrobial action development resistance, optimization therapies therefore becomes a necessity. It is on this note, that study seeks both experimentally theoretically investigate efficiency two synthesized compounds namely; 1-((4-methoxyphenyl) (morpholino)methyl)thiourea (MR1) diethyl 4-(4-chlorophenyl)-2,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate (HRC). Utilizing density functional theory (DFT), were optimized at ωB97XD/6-31++G(2d, 2p) level theory. This provided clear explanation for their distinct reactivity stability potentials. More so, natural bond orbital (NBO) analysis confirmed strong intra intermolecular interactions, which agreed with calculated parameters states (DOS). Upon assessing efficacy compounds, it was found they exhibited lower activity against Enterobacter A. niger, but considerable Moraxella. In contrast, showed higher B. subtilis Trichophyton, indicating are more effective gram-positive bacteria than gram-negative ones. Hence, can be asserted have superior antifungal antibacterial activity. A fascinating aspect data show interactions incredibly insightful, totally correlating simulations molecular docking dynamics. Therefore, alignment between experimental findings computational strengthens validity study's conclusions, emphasizing significance context optimizing therapies.Communicated by Ramaswamy H. Sarma

Language: Английский

Citations

8
Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations DOI
Mohsen Doust Mohammadi, Hitler Louis, Innocent Benjamin

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(3)

Published: Jan. 18, 2024

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

Language: Английский

Citations

2