Phytochemical on-line screening and <i>in silico</i> study of <i>Helianthemum confertum</i>: antioxidant activity, DFT, MD simulation, ADME/T analysis, and xanthine oxidase binding

Chemam, Yasmine; Benayache, Samir; Bouzina, Abdeslem; Marchioni, Eric; Sekiou, Omar; Bentoumi, Houria; Zhao, Minjie; Bouslama, Zihad; Aouf, Nour-Eddine; Benayache, Fadila

doi:10.1039/d4ra02540g

RSC Adv.

2024

DOI: 10.1039/d4ra02540g

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Phytochemical on-line screening and in silico study of Helianthemum confertum: antioxidant activity, DFT, MD simulation, ADME/T analysis, and xanthine oxidase binding

Yasmine Chemam,

Samir Benayache,

Abdeslem Bouzina

et al.

Abstract: Seven components from the methanol extract of the aerial part of the endemic species Helianthemum confertum were isolated and identified for the first time.

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GC‐MS Profiling, Pharmacological Predictions, Molecular Docking, and ADME Studies of Different Parts of Thymus Linearis against Multiple Target Proteins in Wound Healing

Saleem,

Mushtaq,

Muhammad

et al. 2024

Chemistry & Biodiversity

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Thymus linearis from the Himalayan woodlands of Gilgit Baltistan, Pakistan, is a phytomedicine that has not been well‐studied. Traditionally, it is recognized for its potential in treating conditions such as dermatitis, psoriasis, weight loss, and discomfort. The study investigates the wound‐healing properties of methanolic extracts from the plant's stems, leaves, and roots. GC‐MS disclosed cadaverine, dihydroxy‐3,3‐dimethyl‐3‐hydroxy‐N‐isopropylbutyramide, phthalic acid‐di(2‐propylpentyl)ester, and benzo[h]quinolone‐2,4‐dimethyl in stem along with betamethasone velerate, 17‐pentatriacontene, 1,1‐cyclobutanedicarboxmide, heptadecane‐9‐hexyl, cyclohexanol‐2‐methylene‐3(1‐methylethenyl) and pentacyclo[12.3.0.0(1,13).0(2,10).0(5,9)]hepatodecane‐6‐ol‐15‐one in leaf extracts and 2‐myristynonyl pantetheine, 7,8‐epoxylanostan‐11‐ol‐3‐acetoxy, heneicosane (1‐(1‐ethyl propyl)), 2‐piperidinone‐N‐[4‐bromobutyl] and 1‐monolinoleoylglycerol trimethyl silyl ether in the root extract. The antioxidant activity was assessed using several assays including DPPH, bound iron %, ABTS, total flavonoid content, and total phenolic content. The methanolic stem extract (MSE) showed the highest antioxidant capacity compared to the leaf and root extracts. The stem extract demonstrated the highest wound‐healing potential, followed by leaves and roots in albino mice. The findings were supported by computational analysis, which revealed that the binding interactions of phytochemicals from stem have more affinity than leaf and root with specific receptor sites. The in‐silico analysis ascertains that dihydroxy‐3,3‐dimethyl‐3‐hydroxy‐N‐isopropylbutyramide from MSE is the most effective wound‐healing agent. Moreover, ADME predictions demonstrated the drug‐like properties of the hit compounds.

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GC‐MS Profiling, Pharmacological Predictions, Molecular Docking, and ADME Studies of Different Parts of Thymus Linearis against Multiple Target Proteins in Wound Healing

Saleem,

Mushtaq,

Muhammad

et al. 2024

Chemistry & Biodiversity

View full text Add to dashboard Cite

show abstract

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Phytochemical on-line screening and in silico study of Helianthemum confertum: antioxidant activity, DFT, MD simulation, ADME/T analysis, and xanthine oxidase binding

Abstract: Seven components from the methanol extract of the aerial part of the endemic species Helianthemum confertum were isolated and identified for the first time.

Cited by 1 publication

References 73 publications

GC‐MS Profiling, Pharmacological Predictions, Molecular Docking, and ADME Studies of Different Parts of Thymus Linearis against Multiple Target Proteins in Wound Healing

GC‐MS Profiling, Pharmacological Predictions, Molecular Docking, and ADME Studies of Different Parts of Thymus Linearis against Multiple Target Proteins in Wound Healing

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