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Dysregulation of MMP1 leads to the progression of various pathological conditions\nlike cancer, rheumatoid arthritis, cardiovascular disease, skin damage and fibrotic disorder. Thus,\nMMP1 inhibition is the potential drug target of many synthetic MMP1 inhibitors but lack of\nsubstrate specificity hinders their clinical applicability. Hence, inhibitors from natural products\nhave gained widespread attention.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p> The present study attempts screening of novel MMP1 inhibitors from the ZINC\ndatabase based on experimentally reported natural inhibitors of MMP1 as a scaffold.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>Molecular docking study was performed with 19 experimentally reported natural\ninhibitors spanning across nine different classes followed by virtual screening using the selected\ncompounds. The selected compounds were subjected to molecular dynamics simulation.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>Twenty compounds were screened with a cut-off of -9.0 kcal\/mol of predicted free energy\nof binding, which further converged to 6 hits after docking studies. After comparing the docking\nresult of 6 screened hits, two best compounds were selected. ZINC02436922 had the best\ninteraction with six hydrogen bond formation to a relatively confined region in the S1\u2019site of\nMMP1 and -10.01 kcal\/mol of predicted free energy of binding. ZINC03075557 was the secondbest\ncompound with -9.57 kcal\/mol predicted binding free energy. Molecular dynamics simulation\nof ZINC02436922 and ZINC03075557 corroborates docking study.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>This study indicated phenolic compounds ZINC02436922 and ZINC03075557 as\npotential MMP1 inhibitors.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1386207323666200428114216","type":"journal-article","created":{"date-parts":[[2020,4,28]],"date-time":"2020-04-28T11:40:27Z","timestamp":1588074027000},"page":"757-774","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Scaffold-based Screening and Molecular Dynamics Simulation Study to Identify Two Structurally Related Phenolic Compounds as Potent MMP1 Inhibitors"],"prefix":"10.2174","volume":"23","author":[{"given":"Swagata","family":"Patra","sequence":"first","affiliation":[{"name":"Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9279-2620","authenticated-orcid":true,"given":"Parameswaran","family":"Saravanan","sequence":"additional","affiliation":[{"name":"Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bhaskar","family":"Das","sequence":"additional","affiliation":[{"name":"Centre for the Environment, Indian Institute of Technology Guwahati, Guwahati, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Venkatesan","family":"Subramanian","sequence":"additional","affiliation":[{"name":"Chemical Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8624-3323","authenticated-orcid":true,"given":"Sanjukta","family":"Patra","sequence":"additional","affiliation":[{"name":"Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","reference":[{"key":"ref=1","doi-asserted-by":"publisher","first-page":"161","DOI":"10.1038\/nrc745","volume":"2","author":"Egeblad M.","year":"2002","unstructured":"Egeblad M.; Werb Z.; New functions for the matrix metalloproteinases in cancer progression. 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