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Abstract
Peptic ulcer disease is due to hyperacid secretion. Various factors and agents have been linked to these disease conditions and as such these factors and agents have been the target of major conventional drugs used in the treatment and management of these conditions. This study aims to assess the therapeutic potentials of the phytoconstituents of some plants used in the treatment of
peptic ulcer disease using in silico techniques. The phytoconstituents of Ocimum gratissimum(275), Scoparia dulcis(102), Solanum
nigrum(192), and Asparagus racemosus(86) were obtained from literature sources; The 3D structure data file format of the phytoconstituents were obtained from PubChem and prepared using the ligrep domain of Maestro. Proteins with cocrystallized ligands were obtained from a protein data bank (RCSBPDB)and then prepared using the protein preparation domain of Maestro. These prepared ligands were docked against the proteins using Maestro 12.8. The druglikeness and toxicity profiles of the ligands with similar binding affinities as the reference standards were assessed using the Admetlab 3.0 web server. The post-docking analysis was done using Maestro12.8. Phytoconstituents from these plants; A. racemosus (1), O. grattisimum (11) S. dulcis (1), and S. nigrum (10) had a comparable binding affinity with the standard soraprazan (9.01kcal/mol) when docked against proton pump 7W49. Also, phytoconstituents from these plants; A. racemosus (6), O. grattisimum (17) S dulcis (4), and S. nigrum (6) had comparable docking score values with the standards famotidine (-6.86kcal/mol) and ranitidine (-7.49kcal/mol) when docked against
proton histamine H2 receptor 7UL3. For the phytoconstituents from these plants; A. racemosus (2), O. grattisimum (6) S, dulcis (5), and S. nigrum (6) had comparable docking score values with the standard pirenzepine (-9.07kcal/mol) when docked against muscarinic M1 receptor 5CXV. Further analysis of pharmacokinetics profiles yielded six ligands active against 7W49; eleven for
15 7UL3 and four for 5CXV as potential leads for the treatment of gastrointestinal acid disorders. However, more in silico studies like molecular dynamics simulation and pharmacophore modeling as well as in vivo and in vitro studies need to be done to validate the claim.
peptic ulcer disease using in silico techniques. The phytoconstituents of Ocimum gratissimum(275), Scoparia dulcis(102), Solanum
nigrum(192), and Asparagus racemosus(86) were obtained from literature sources; The 3D structure data file format of the phytoconstituents were obtained from PubChem and prepared using the ligrep domain of Maestro. Proteins with cocrystallized ligands were obtained from a protein data bank (RCSBPDB)and then prepared using the protein preparation domain of Maestro. These prepared ligands were docked against the proteins using Maestro 12.8. The druglikeness and toxicity profiles of the ligands with similar binding affinities as the reference standards were assessed using the Admetlab 3.0 web server. The post-docking analysis was done using Maestro12.8. Phytoconstituents from these plants; A. racemosus (1), O. grattisimum (11) S. dulcis (1), and S. nigrum (10) had a comparable binding affinity with the standard soraprazan (9.01kcal/mol) when docked against proton pump 7W49. Also, phytoconstituents from these plants; A. racemosus (6), O. grattisimum (17) S dulcis (4), and S. nigrum (6) had comparable docking score values with the standards famotidine (-6.86kcal/mol) and ranitidine (-7.49kcal/mol) when docked against
proton histamine H2 receptor 7UL3. For the phytoconstituents from these plants; A. racemosus (2), O. grattisimum (6) S, dulcis (5), and S. nigrum (6) had comparable docking score values with the standard pirenzepine (-9.07kcal/mol) when docked against muscarinic M1 receptor 5CXV. Further analysis of pharmacokinetics profiles yielded six ligands active against 7W49; eleven for
15 7UL3 and four for 5CXV as potential leads for the treatment of gastrointestinal acid disorders. However, more in silico studies like molecular dynamics simulation and pharmacophore modeling as well as in vivo and in vitro studies need to be done to validate the claim.
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