Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies
The need to discover, design and develop novel anti-malaria agent that are capable of
treating and providing prophylaxis cover for malaria infections has become paramount …
treating and providing prophylaxis cover for malaria infections has become paramount …
Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1 …
Naphthalene derivatives are heterocyclic compounds with significant applications in the
pharmaceutical and biomedical industries. Several spectroscopy methods, including FT-IR …
pharmaceutical and biomedical industries. Several spectroscopy methods, including FT-IR …
Unlocking the enigma: Spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine
L-ornithine (APA) has been thoroughly investigated in quantum chemistry using vibrational
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
Antibacterial potential of 2-(-(2-Hydroxyphenyl)-methylidene)-amino) nicotinic acid: experimental, DFT studies, and molecular docking approach
The problems associated with antibacterial drug discovery have kept the model of
antibacterial drug to an extraordinary low level. Humans carry millions of bacteria; some …
antibacterial drug to an extraordinary low level. Humans carry millions of bacteria; some …
Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach–an antiviral agent
M Sumithra, N Sundaraganesan, KV Prasad… - Journal of the Indian …, 2023 - Elsevier
The density functional theory (DFT) is applied to 5-acetyl-thiophene-2-carboxylic acid
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
[HTML][HTML] In vitro and in silico evaluation of the antimicrobial and antioxidant activities of spiropyrazoline oxindole congeners
M Chalkha, K Chebbac, H Nour, A Nakkabi… - Arabian Journal of …, 2024 - Elsevier
The search for novel powerful antimicrobial and antioxidant agents is considered a dynamic
field in medicinal chemistry. In this context, a series of spiropyrazoline indolin-3-one …
field in medicinal chemistry. In this context, a series of spiropyrazoline indolin-3-one …
Inflammatory studies of dehydroandrographolide: isolation, spectroscopy, biological activity, and theoretical modeling
Dehydroandrographolide (DA) was isolated and experimentally characterized utilizing FT-
IR, UV-Vis, and NMR spectroscopy techniques along with detailed theoretical modelled at …
IR, UV-Vis, and NMR spectroscopy techniques along with detailed theoretical modelled at …
[HTML][HTML] Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: experimental and theoretical …
Experimental and theoretical investigation of the anti-hypertensive activity of novel 2-[N-(4-
methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide …
methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide …
Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation
The quantum chemical properties of 5-hydroxymethylfurfural were investigated using
Density Functional Theory alongside vibrational spectroscopy. Key outcomes included …
Density Functional Theory alongside vibrational spectroscopy. Key outcomes included …
In silico Approaches for Exploring the Pharmacological Activities of Benzimidazole Derivatives: A Comprehensive Review
M Srivastava, K Singh, S Kumar… - Mini Reviews in …, 2024 - ingentaconnect.com
Background: This article reviews computational research on benzimidazole derivatives.
Cytotoxicity for all compounds against cancer cell lines was measured and the results …
Cytotoxicity for all compounds against cancer cell lines was measured and the results …