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- Researchers globally have discovered that both red and green peppers are extremely rich in bioactive phytoconstituents with pharmacological properties. These metabolites are associated with critical physiological functions, including anticancer and health-promoting effects. However, due to insufficient clinical evidence or lack of standardized studies, there are no recommendations regarding their use and dosage. We investigated the potential therapeutic effects of Capsicum chinense flesh as an inhibitor of the androgen receptor through computational studies. To explore potential novel antitumor markers from Capsicum chinense flesh, we employed in silico docking, molecular dynamics simulations, and principal component analysis. Our results consistently demonstrated significant binding across all the receptor models tested, with the potential candidate (Delphinidin) emerged as a promising candidate. This study offers valuable insights into a robust pharmacological approach that could aid in identifying targets with investigative roles in tumor development and provide potential therapeutic options for managing tumors and associated challenges.
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- Aim: To confirm their use in the management of diabetes and to determine the numerous phytochemicals present that may be connected to the active performance of the plants, the fractionated extracts of Leptadenia hastata and Entada africana were subjected to an in vitro experiment. Material and methods: The plant leaves were dried, pulverized with a Sumeet CM/L 2128945 grinder, the particle size was 45.85 μm and extracted with methanol. The crude extracts were fractionated using a 30×8 cm diameter column and 60 g of silica gel 60 F254 grade, using methanol as eluent and fractions were concentrated using a rotary evaporator, the fractionated extracts were run on thin layer Chromatographic plate (TLC) and their retardation factors (RF) were determined. Fractions of similar RF were pulled together and spotted again using TLC plate and the final (RF) were calculated. The crude extracts were quantified for the content of phytochemicals and the phytochemicals present in the fractionated extracts (LH1 and EA2 ) were identified using HPLC-UV detector. The extracts (LH1 and EA2 ) were tested for antidiabetic potentials using α -glucosidase and α-amylase enzymes in an in-vitro antidiabetic assay. Results: The yields of the fractionated extracts were 10.0 mg (Leptadenia hastata) and 11.5.0 mg (Entada Africana) and designated as LH1 and EA2, the RF for LH1 and EA2 were 0.75±0.01 and 0.77±0.03 respectively. The maximum amount of alkaloid was found in E. Africana (14.50±0.25 mg/g), while tannin was not found in L. Hastata. In the portion of L. Hastata (LH1 ), thirteen phytochemicals were discovered and out of these three were alkaloids. Thirteen phytochemicals were found in the E. Africana fraction (EA2 ), with eight of them being alkaloids and flavonoids. When compared to the usual acarbose, the plants’ anti-diabetic properties were superior. EA2 had EC50 of 0.950.17 g/ml (α-amylase) and 0.970.41 g/ml (α-glucosidase), while LH1 had EC50 of 1.00±0.11 g/ml (α-amylase) and 0.90±0.35 g/ml (α-glucosidase). The presence of the detected phytochemicals may be linked to the active qualities of the plants’ leaves. Conclusion: The phytochemical profile of fractionated extracts classified as flavonoids and alkaloids are stated to be antidiabetic agents, and this has proved that the researched plants have antidiabetic potential.
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- The African nutmeg (Monodora myristica) is a medically useful plant. We, herein, aimed to critically examine whether bioactive compounds identified in the extracted oil of Monodora myristica could act as antimicrobial agents. To this end, we employed the Schrödinger platform as the computational tool to screen bioactive compounds identified in the oil of Monodora myristica. Our lead compound displayed the highest potency when compared with levofloxacin based on its binding affinity. The hit molecule was further subjected to an Absorption, Distribution, Metabolism, Excretion (ADME) prediction, and a Molecular Dynamics (MD) simulation was carried out on molecules with PubChem IDs 529885 and 175002 and on three standards (levofloxacin, cephalexin, and novobiocin). The MD analysis results demonstrated that two molecules are highly compact when compared to the native protein; thereby, this suggests that they could affect the protein on a structural and a functional level. The employed computational approach demonstrates that conformational changes occur in DNA gyrase after the binding of inhibitors; thereby, this resulted in structural and functional changes. These findings expand our knowledge on the inhibition of bacterial DNA gyrase and could pave the way for the discovery of new drugs for the treatment of multi-resistant bacterial infections.
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