Biocomputational and Pharmacological Analysis of Phytochemicals From Zingiber Officinale (Ginger), Allium Sativum (Garlic), and Murrayakoenigii (Curry Leaf) in Contrast to Type 2-Diabetes

Bhowmik, Ratul; Roy, Shubham; Sengupta, Sounok; Sharma, Sameer

doi:10.22159/ijap.2021v13i5.42294

Cited by 13 publications

(8 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the hydrophobic bonds, α-mangosteen bound to residues Phe504, Leu517 Val335, Leu 345, and Ile331 via the alkyl and methoxy groups on the side chain of α-mangosteen. This is related to Dermawan et al (2018), who stated that hydrophobic bonds in drug-receptor interactions are very important because they greatly affect the absorption and permeation process of a drug or a compound [24].…”

Section: Tyr341mentioning

confidence: 77%

Interactions of Xanthone Compounds From the Mangosteen (Garcinia Mangostana L) Pericarps Against Inos, Cox-1, and Cox-2 Enzyme Receptors as Anti-Inflammatory

Lestari¹,

SARI²,

Musfiroh

et al. 2023

Int J App Pharm

View full text Add to dashboard Cite

Objective: Mangosteen is a plant that is very effective for inflammation. Besides that, the skin of the mangosteen plant in Indonesia continues to be developed because it is an antioxidant and suppresses the production of cytokines. Methods: Screening pharmacophores and molecular docking simulations by molecular modeling computation to predict the activity of the Mangosteen plant in silico and to determine potential drug candidates from mangosteen for inflammation to the iNOS, COX-1, and COX-2. Results: Pharmacophore Screening, γ-mangosteen has the highest pharmacophore fit score of 33.32 and 33.64 on COX-1 and COX-2 and is selective to iNOS target. Molecular docking of α-mangosteen and γ-mangosteen test compounds to the active site of used, COX-1, and COX-2 enzymes showed free energy binding (ΔG °) values of,-5.09,-5.00,-6.15; and-6.76,-5.30,-7.81 Kcal/mol respectively. Meanwhile, hydrogen bonds and good ΔG ° values were formed between γ-mangosteen and COX-2, where the Hydroxyl group on γ-mangosteen interacted with the amino acids His75, Ser339, and Ala513 with ΔG ° of-7.81 Kcal/mol. Conclusion: It can be said that α-mangosteen and γ-mangosteen have molecular interactions with COX-1 and COX-2 active sites with the highest affinity for COX-2 compared to COX-1, and iNOS.

show abstract

Section: Tyr341mentioning

confidence: 77%

Interactions of Xanthone Compounds From the Mangosteen (Garcinia Mangostana L) Pericarps Against Inos, Cox-1, and Cox-2 Enzyme Receptors as Anti-Inflammatory

Lestari¹,

SARI²,

Musfiroh

et al. 2023

Int J App Pharm

View full text Add to dashboard Cite

show abstract

“…Boswellia serrata, popularly known as Indian frankincense, is a plant indigenous to India and the Middle East that has long been valued for its anti-inflammatory and anti-cancer effects in traditional medicine [11]. Boswellic acids are among the major phytocompounds found in the resin of the Boswellia serrata tree, and research has indicated that they may be useful in preventing cancer by targeting GFRs [20,23]. Hence, we are currently focusing on EGFR, FGFR, ILGFR, PDGFR, and VEGFR targets with Boswellia serrata secondary compounds.…”

Section: Discussionmentioning

confidence: 99%

“…Drug discovery and development can be expedited, making it quicker and more affordable, by identifying the pharmacological and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of small compounds through in silico investigations. Also, it is possible to find drug candidates with a greater probability of success using in silico techniques, thereby decreasing the possibility of drug failure [20]. The physicochemical properties, drug-likeness properties, and ADMET properties of the small molecules were evaluated using the ADMETlab 2.0 webserver (https://admetmesh.scbdd.com/) [21].…”

Section: Pharmacological Studiesmentioning

confidence: 99%

Molecular Docking and Investigation of Boswellia Serrata Phytocompounds as Cancer Therapeutics to Target Growth Factor Receptors: An in Silico Approach

B. R.,

J. S.,

et al. 2023

Int J App Pharm

Self Cite

View full text Add to dashboard Cite

Objective: Boswellia serrata is a plant with a long history of use in traditional medicine, particularly for its anti-inflammatory and anti-cancer properties. Growth factors and their receptors are significant components in the initiation and progression of malignancy, and aberrant functioning of these pathways can result in unrestrained cell division and expansion. Methods: In this study, an in silico approach was used to explore the potential of Boswellia serrata phytochemicals as cancer therapeutics to target growth factor receptors. The virtual screening involved molecular docking simulations (PyRx) to predict the binding affinity between the phytochemicals and the receptors. Results: The seventy-four phytocompounds identified from Boswellia serrata were preliminarily screened based on their binding towards growth factor receptors. The ligands demonstrated better binding with the GFR targets, and the binding score less than-7 kcal/mol was considered for further investigation results demonstrated that Alpha-boswellic exhibited strong binding affinity to the receptors, suggesting their potential as targeted cancer therapies. This study provides a foundation for future in vitro and in vivo experiments to validate the efficacy of these phytochemicals as cancer treatments. Conclusion: The results suggest that Boswellic acid derivatives from Boswellia serrata could be a promising source of new cancer therapies.

show abstract

“…The first step taken was using the protein data bank database (https://www.rcsb.org/) as the source to download the receptors in (.pdb) format [10][11][12][13]. Afterwards, the preparation of each receptor was carried out by separating it from the complexed lead compounds using Discovery Studio Visualizer software.…”

Section: Validation Using Molecular Docking Methodsmentioning

confidence: 99%

Molecular Docking Study and Pharmacophore Modelling of Ursolic Acid as an Antimalarial Using Structure-Based Drug Design Method

et al. 2023

View full text Add to dashboard Cite

Objective: To investigate the activity of ursolic acid (UA) as antimalarial on various types and classes of Plasmodium falciparum (Pf) receptors using molecular docking and pharmacophore modeling methods. Methods: The molecular docking was performed on various classes of the Pf receptors, namely Plasmepsin II (Hydroxylase), Enoyl-Acyl Carrier-protein (Oxidoreductase), Triose-Phosphate (Isomerase), and Lactate Dehydrogenase (Oxidoreductase) using Autodock 4.0.1 software. Results: Three out of four tests (Ursolic Acid on Plasmepsin II, Enoyl-Acyl Carrier, and Lactate Dehydrogenase receptors) indicated a possible effect shown by the lowest free energy binding values obtained, namely-7.76 kcal/mol,-12.15 kcal/mol, and-9.39 kcal/mol, respectively. On Plasmepsin II, Enoyl-Acyl Carrier Protein, Triose-Phosphate Isomerase, and Lactate Dehydrogenase receptors, the UA had lower values of the inhibition constant (2.05 M, 1.25 nm, 1.25 mmol, and 130.79 nM, respectively). The UA also shared similarities with the native ligand according to the critical parameters of amino acid residue interaction (GLY216, SER218, LEU131, TYR77, and VAL78 for 1LF3 receptor; ALA217, LYS285, and TYR267 for 1NWH receptor; ASN233 and ALA234, for 1O5X receptor; and PRO246, ILE31, MET30, and PRO 250 for 1U4O receptor). As for the results of pharmacophore modeling, it was found that the functional groups of hydroxyl and carboxylic acid were the most crucial groups to bond with the key amino acid residues of the receptors. Conclusion: The UA significantly has potential antimalarial activity against several Pf receptors in a competitive manner.

show abstract

Biocomputational and Pharmacological Analysis of Phytochemicals From Zingiber Officinale (Ginger), Allium Sativum (Garlic), and Murrayakoenigii (Curry Leaf) in Contrast to Type 2-Diabetes

Cited by 13 publications

References 23 publications

Interactions of Xanthone Compounds From the Mangosteen (Garcinia Mangostana L) Pericarps Against Inos, Cox-1, and Cox-2 Enzyme Receptors as Anti-Inflammatory

Interactions of Xanthone Compounds From the Mangosteen (Garcinia Mangostana L) Pericarps Against Inos, Cox-1, and Cox-2 Enzyme Receptors as Anti-Inflammatory

Molecular Docking and Investigation of Boswellia Serrata Phytocompounds as Cancer Therapeutics to Target Growth Factor Receptors: An in Silico Approach

Molecular Docking Study and Pharmacophore Modelling of Ursolic Acid as an Antimalarial Using Structure-Based Drug Design Method

Contact Info

Product

Resources

About