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INTERNATIONAL JOURNAL OF SCIENTIFIC DEVELOPMENT AND RESEARCH International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016 open access , Peer-reviewed, and Refereed Journals, Impact factor 8.15 |
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| Paper Title: | Prediction of In-silico Physicochemical Properties and Molecular Docking Studies of Dihydroartemisinin Derivatives for Antimalarial Activity against protein target Dihydropteroate Synthase |
| Authors Name: | Bhoopendra Patidar , Nitin Deshmukh , Nilesh Mandloi , Mohini Patidar |
| Unique Id: | IJSDR2312067 |
| Published In: | Volume 8 Issue 12, December-2023 |
| Abstract: | One of the most dangerous and pervasive parasitic diseases in the underdeveloped world is still malaria. In 2022, there was 241 million malaria cases and 6,27,000 deaths were reported worldwide. The objective of this work was to evaluate the physical-chemical, pharmacokinetic parameters (absorption, distribution, metabolism, excretion and toxicity) and pharmacodynamic parameters (bioactivity and adverse reactions) of artemisinin as a pharmacophore by means of in-silico computational prediction. Online software such as Pre-ADMET, Molinspiration and Rule of Five were used for the analysis. In-silico results allow us to conclude that substituted artemisinin is predicted to be a potential future drug candidate, due to its relevant Drug-likeness profile, bioavailability, excellent liposolubility and adequate pharmacokinetics, including at the level of CNS, penetrating the blood-brain barrier. Molecular docking studies of 40 designed compounds have also been performed to screen the inhibitory activity towards against protein target Dihydropteroate Synthase (PDB: 1AJ0). Compound D19 and D31 showed strong bonding interaction with GLY29, GLY32, THR97, GLY99, PHE100, THR101 and ASN140 amino acids with high hydrogen bond affinity and best Moldock score-169.698 and - 204.1319 respectively. |
| Keywords: | Malaria, Dihydroartemisinin, Molecular docking, Molinspiration, PreADMET |
| Cite Article: | "Prediction of In-silico Physicochemical Properties and Molecular Docking Studies of Dihydroartemisinin Derivatives for Antimalarial Activity against protein target Dihydropteroate Synthase", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.8, Issue 12, page no.499 - 509, December-2023, Available :http://www.ijsdr.org/papers/IJSDR2312067.pdf |
| Downloads: | 000338719 |
| Publication Details: | Published Paper ID: IJSDR2312067 Registration ID:209582 Published In: Volume 8 Issue 12, December-2023 DOI (Digital Object Identifier): Page No: 499 - 509 Publisher: IJSDR | www.ijsdr.org ISSN Number: 2455-2631 |
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