{"id":"https://openalex.org/W4289932069","doi":"https://doi.org/10.2174/1570180819666220805163725","title":"Molecular Docking and Simulation Binding Analysis of Boeravinone B with Caspase-3 and EGFR of Hepatocellular Carcinoma","display_name":"Molecular Docking and Simulation Binding Analysis of Boeravinone B with Caspase-3 and EGFR of Hepatocellular Carcinoma","publication_year":2022,"publication_date":"2022-08-05","ids":{"openalex":"https://openalex.org/W4289932069","doi":"https://doi.org/10.2174/1570180819666220805163725"},"language":"en","primary_location":{"id":"doi:10.2174/1570180819666220805163725","doi":"https://doi.org/10.2174/1570180819666220805163725","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1570180819666220805163725","pdf_url":null,"source":{"id":"https://openalex.org/S106940122","display_name":"Letters in Drug Design & Discovery","issn_l":"1570-1808","issn":["1570-1808","1875-628X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Letters in Drug Design & Discovery","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101578430","display_name":"Praveen Kumar","orcid":"https://orcid.org/0000-0002-8915-3542","observed_orcids":["https://orcid.org/0000-0002-8915-3542"]},"institutions":[{"id":"https://openalex.org/I24676775","display_name":"Indian Institute of Technology Madras","ror":"https://ror.org/03v0r5n49","country_code":"IN","type":"education","lineage":["https://openalex.org/I24676775"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Praveen Kumar Posa Krishnamoorthy","raw_affiliation_strings":["Department of Biotechnology, Indian Institute of Technology Madras, Chennai - 600036, Tamil Nadu, India","Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu, India","Department of Biotechnology, Indian Institute of Technology Madras, Chennai - 600036, Tamil Nadu, India; Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu,\n"],"raw_orcid":"https://orcid.org/0000-0002-8915-3542","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Indian Institute of Technology Madras, Chennai - 600036, Tamil Nadu, India","institution_ids":["https://openalex.org/I24676775"]},{"raw_affiliation_string":"Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu, India","institution_ids":[]},{"raw_affiliation_string":"Department of Biotechnology, Indian Institute of Technology Madras, Chennai - 600036, Tamil Nadu, India; Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu,\n","institution_ids":["https://openalex.org/I24676775"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012616383","display_name":"Ashwini Devi Balaraman","orcid":"https://orcid.org/0000-0002-9023-4235","observed_orcids":["https://orcid.org/0000-0002-9023-4235"]},"institutions":[{"id":"https://openalex.org/I145286018","display_name":"SRM Institute of Science and Technology","ror":"https://ror.org/050113w36","country_code":"IN","type":"education","lineage":["https://openalex.org/I145286018"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Ashwini Devi Balaraman","raw_affiliation_strings":["Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur - 603202, Tamil Nadu, India"],"raw_orcid":"https://orcid.org/0000-0002-9023-4235","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur - 603202, Tamil Nadu, India","institution_ids":["https://openalex.org/I145286018"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040263502","display_name":"Annadurai Priyadharshini","orcid":"https://orcid.org/0000-0003-1741-6136","observed_orcids":["https://orcid.org/0000-0003-1741-6136"]},"institutions":[{"id":"https://openalex.org/I170558118","display_name":"Sri Venkateswara University","ror":"https://ror.org/05weahn72","country_code":"IN","type":"education","lineage":["https://openalex.org/I170558118"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Annadurai Priyadharshini","raw_affiliation_strings":["Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu, India"],"raw_orcid":"https://orcid.org/0000-0003-1741-6136","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu, India","institution_ids":["https://openalex.org/I170558118"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010755566","display_name":"Dharani Abirama Sundari Shanmugam","orcid":"https://orcid.org/0000-0001-6936-0299","observed_orcids":["https://orcid.org/0000-0001-6936-0299"]},"institutions":[{"id":"https://openalex.org/I215927","display_name":"University of Madras","ror":"https://ror.org/04jmt9361","country_code":"IN","type":"education","lineage":["https://openalex.org/I215927"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Dharani Abirama Sundari Shanmugam","raw_affiliation_strings":["Department of Endocrinology, Dr. ALM. PG. Institute of Basic Medical Sciences, University of Madras, Taramani, Chennai - 600 113, Tamil Nadu, India"],"raw_orcid":"https://orcid.org/0000-0001-6936-0299","affiliations":[{"raw_affiliation_string":"Department of Endocrinology, Dr. ALM. PG. Institute of Basic Medical Sciences, University of Madras, Taramani, Chennai - 600 113, Tamil Nadu, India","institution_ids":["https://openalex.org/I215927"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090357544","display_name":"Sivanandham Muthukumaran","orcid":"https://orcid.org/0000-0003-2580-4462","observed_orcids":["https://orcid.org/0000-0003-2580-4462"]},"institutions":[{"id":"https://openalex.org/I170558118","display_name":"Sri Venkateswara University","ror":"https://ror.org/05weahn72","country_code":"IN","type":"education","lineage":["https://openalex.org/I170558118"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sivanandham Muthukumaran","raw_affiliation_strings":["Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu, India"],"raw_orcid":"https://orcid.org/0000-0003-2580-4462","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Sri Venkateswara College of Engineering, Sriperumbudur Tk - 602117, Tamil Nadu, India","institution_ids":["https://openalex.org/I170558118"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040947260","display_name":"Amrutha Keshavamurthy","orcid":"https://orcid.org/0000-0003-1622-6584","observed_orcids":["https://orcid.org/0000-0003-1622-6584"]},"institutions":[{"id":"https://openalex.org/I4387153738","display_name":"Siddaganga Institute of Technology","ror":"https://ror.org/00wd8c661","country_code":"IN","type":"education","lineage":["https://openalex.org/I4387153738"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Amrutha Kesavamurthy","raw_affiliation_strings":["Department of Biotechnology, Siddaganga Institute of Technology, Tumkuru - 572103, Karnataka, India"],"raw_orcid":"https://orcid.org/0000-0003-1622-6584","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Siddaganga Institute of Technology, Tumkuru - 572103, Karnataka, India","institution_ids":["https://openalex.org/I4387153738"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035103540","display_name":"Prasanna Diddige Revanasiddappa","orcid":"https://orcid.org/0000-0002-8175-9750","observed_orcids":["https://orcid.org/0000-0002-8175-9750"]},"institutions":[{"id":"https://openalex.org/I4387153738","display_name":"Siddaganga Institute of Technology","ror":"https://ror.org/00wd8c661","country_code":"IN","type":"education","lineage":["https://openalex.org/I4387153738"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Prasanna Diddige Revanasiddappa","raw_affiliation_strings":["Department of Biotechnology, Siddaganga Institute of Technology, Tumkuru - 572103, Karnataka, India"],"raw_orcid":"https://orcid.org/0000-0002-8175-9750","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Siddaganga Institute of Technology, Tumkuru - 572103, Karnataka, India","institution_ids":["https://openalex.org/I4387153738"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5101578430"],"corresponding_institution_ids":["https://openalex.org/I24676775"],"apc_list":{"value":2300,"currency":"USD","value_usd":2300},"apc_paid":null,"fwci":0.8468,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.67365305,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"20","issue":"2","first_page":"238","last_page":"244"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.0010000000474974513,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12257","display_name":"Bioactive natural compounds","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/boerhaavia-diffusa","display_name":"Boerhavia diffusa","score":0.9319999814033508},{"id":"https://openalex.org/keywords/hepatocellular-carcinoma","display_name":"hepatocellular carcinoma","score":0.871999979019165},{"id":"https://openalex.org/keywords/caspase-3","display_name":"caspase-3","score":0.9300000071525574},{"id":"https://openalex.org/keywords/egfr","display_name":"EGFR","score":0.9940000176429749},{"id":"https://openalex.org/keywords/rotenoids","display_name":"rotenoids","score":0.7850000262260437},{"id":"https://openalex.org/keywords/anticancer-activity","display_name":"anticancer activity","score":0.7559999823570251},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.656000018119812},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.9620000123977661},{"id":"https://openalex.org/keywords/mm-pbsa-binding-free-energy","display_name":"MM-PBSA binding free energy","score":0.7390000224113464},{"id":"https://openalex.org/keywords/sorafenib-comparison","display_name":"sorafenib comparison","score":0.7269999980926514},{"id":"https://openalex.org/keywords/vegfr","display_name":"VEGFR","score":0.7319999933242798},{"id":"https://openalex.org/keywords/bcl-2","display_name":"Bcl-2","score":0.8899999856948853},{"id":"https://openalex.org/keywords/protein-ligand-binding","display_name":"protein-ligand binding","score":0.8059999942779541}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8162940144538879},{"id":"https://openalex.org/C2778695046","wikidata":"https://www.wikidata.org/wiki/Q421136","display_name":"Sorafenib","level":3,"score":0.8052060604095459},{"id":"https://openalex.org/C2778019345","wikidata":"https://www.wikidata.org/wiki/Q1148337","display_name":"Hepatocellular carcinoma","level":2,"score":0.6576330661773682},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.595042884349823},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.524992823600769},{"id":"https://openalex.org/C12519072","wikidata":"https://www.wikidata.org/wiki/Q14914370","display_name":"Caspase 3","level":4,"score":0.4567086398601532},{"id":"https://openalex.org/C2776231280","wikidata":"https://www.wikidata.org/wiki/Q623031","display_name":"Liver cancer","level":3,"score":0.4289571940898895},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3925060033798218},{"id":"https://openalex.org/C502942594","wikidata":"https://www.wikidata.org/wiki/Q3421914","display_name":"Cancer research","level":1,"score":0.3614576458930969},{"id":"https://openalex.org/C190283241","wikidata":"https://www.wikidata.org/wiki/Q14599311","display_name":"Apoptosis","level":2,"score":0.3147531747817993},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.22666245698928833},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.223821759223938},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0822405219078064},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C31573885","wikidata":"https://www.wikidata.org/wiki/Q304484","display_name":"Programmed cell death","level":3,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.2174/1570180819666220805163725","doi":"https://doi.org/10.2174/1570180819666220805163725","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1570180819666220805163725","pdf_url":null,"source":{"id":"https://openalex.org/S106940122","display_name":"Letters in Drug Design & Discovery","issn_l":"1570-1808","issn":["1570-1808","1875-628X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Letters in Drug Design & Discovery","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8371999859809875,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G4108570267","display_name":null,"funder_award_id":"TAR/2021/000250","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"}],"funders":[{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1973662262","https://openalex.org/W2074473216","https://openalex.org/W2088267842","https://openalex.org/W2095719702","https://openalex.org/W2105668062","https://openalex.org/W2174793658","https://openalex.org/W2318898801","https://openalex.org/W2751649521","https://openalex.org/W2770847299","https://openalex.org/W2783351753","https://openalex.org/W2787462081","https://openalex.org/W2795842519","https://openalex.org/W2800882876","https://openalex.org/W2883492313","https://openalex.org/W2889924499","https://openalex.org/W2898568606","https://openalex.org/W2908514145","https://openalex.org/W2912201468","https://openalex.org/W2921874112","https://openalex.org/W2954290903","https://openalex.org/W2972794119","https://openalex.org/W3043215499","https://openalex.org/W3083396869"],"related_works":["https://openalex.org/W4366590660","https://openalex.org/W3204979312","https://openalex.org/W2921874112","https://openalex.org/W4417264207","https://openalex.org/W7147039125","https://openalex.org/W3201879403","https://openalex.org/W4405264349","https://openalex.org/W4412018955","https://openalex.org/W4392344144","https://openalex.org/W4404730483"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2022-08-06T00:00:00"}