Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2294182
Khadidja Adjir, Amina C. Berrekhchi-Berrahma, Majda Sekkal-Rahal
Up to now, significant research efforts have been directed towards investigating indirubin and its derivatives as potential candidates for developing new compounds with multiple biological activiti...
迄今为止，人们一直在努力研究靛蓝及其衍生物，将其作为开发具有多种生物活性的新化合物的潜在候选物质。
{"title":"Theoretical characterization and biological activity investigation of indirubins, cyclin dependent kinases inhibitors","authors":"Khadidja Adjir, Amina C. Berrekhchi-Berrahma, Majda Sekkal-Rahal","doi":"10.1080/07391102.2023.2294182","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294182","url":null,"abstract":"Up to now, significant research efforts have been directed towards investigating indirubin and its derivatives as potential candidates for developing new compounds with multiple biological activiti...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2293270
Anam Ashraf, Mohammad Ahmad, Richard Mariadasse, Monis Ali Khan, Saba Noor, Asimul Islam, Md. Imtaiyaz Hassan
Staphylococcus aureus is a major human pathogen responsible for a variety of clinical infections, becoming increasingly resistant to antibiotics. To address this challenge, there is a need to ident...
{"title":"Integrated spectroscopic and MD simulation approach to decipher the effect of pH on the structure function of Staphylococcus aureus thymidine kinase","authors":"Anam Ashraf, Mohammad Ahmad, Richard Mariadasse, Monis Ali Khan, Saba Noor, Asimul Islam, Md. Imtaiyaz Hassan","doi":"10.1080/07391102.2023.2293270","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293270","url":null,"abstract":"Staphylococcus aureus is a major human pathogen responsible for a variety of clinical infections, becoming increasingly resistant to antibiotics. To address this challenge, there is a need to ident...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2294380
Augusto Cisconi Deienno, Ramon Hernany Martins Gomes, André Luis Debiaso Rossi, Rafael Plana Simões, Augusto Batagin-Neto
In recent years, the scientific community has worked intensively in the search and development of new drugs to suppress viral infections, such as COVID-19. In fact, a number of active compounds hav...
{"title":"Exploring the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study","authors":"Augusto Cisconi Deienno, Ramon Hernany Martins Gomes, André Luis Debiaso Rossi, Rafael Plana Simões, Augusto Batagin-Neto","doi":"10.1080/07391102.2023.2294380","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294380","url":null,"abstract":"In recent years, the scientific community has worked intensively in the search and development of new drugs to suppress viral infections, such as COVID-19. In fact, a number of active compounds hav...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Azoles are the frequently used antifungal drugs that target the enzyme lanosterol 14 α-demethylase (erg11p). This enzyme plays a vital role in ergosterol biosynthesis and hence maintainenance of ce...
{"title":"Monoterpenes as potential antifungal molecules against Candida cell membranes: in-vitro and in-silico studies","authors":"Nafis Raj, Khalid Umar Fakhri, Prerna Pathak, Saiema Ahmedi, Nikhat Manzoor","doi":"10.1080/07391102.2023.2294183","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294183","url":null,"abstract":"Azoles are the frequently used antifungal drugs that target the enzyme lanosterol 14 α-demethylase (erg11p). This enzyme plays a vital role in ergosterol biosynthesis and hence maintainenance of ce...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680559","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-14DOI: 10.1080/07391102.2023.2293265
Keerthana Karunakaran, Rajiniraja Muniyan
Evidence from clinical and experimental investigations reveals the role of AKT in oral cancer, which has led to the development of therapeutic and pharmacological medications for inhibiting AKT pro...
来自临床和实验研究的证据揭示了AKT在口腔癌中的作用，这导致了抑制AKT的治疗和药理药物的发展。
{"title":"Integrating machine learning and high throughput screening for the discovery of allosteric AKT1 inhibitors","authors":"Keerthana Karunakaran, Rajiniraja Muniyan","doi":"10.1080/07391102.2023.2293265","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293265","url":null,"abstract":"Evidence from clinical and experimental investigations reveals the role of AKT in oral cancer, which has led to the development of therapeutic and pharmacological medications for inhibiting AKT pro...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"08 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-14DOI: 10.1080/07391102.2023.2292792
Abdul Rauf Khan, Nadeem Ul Hassan Awan, Fairouz Tchier, Saeed D. Alahmari, Ashjan F. Khalel, Shahid Hussain
The use of topological descriptors remains a significant approach due to numerous advances in the field of drug design. Descriptors provide numerical representations of a molecule’s chemical charac...
{"title":"An estimation of physiochemical properties of bladder cancer drugs via degree-based chemical bonding topological descriptors","authors":"Abdul Rauf Khan, Nadeem Ul Hassan Awan, Fairouz Tchier, Saeed D. Alahmari, Ashjan F. Khalel, Shahid Hussain","doi":"10.1080/07391102.2023.2292792","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292792","url":null,"abstract":"The use of topological descriptors remains a significant approach due to numerous advances in the field of drug design. Descriptors provide numerical representations of a molecule’s chemical charac...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Polyethylene terephthalate (PET) is one of the highly produced synthetic polymers worldwide and had acquired attention due to its impact resistance, high clarity, and light weight. PET has become t...
{"title":"The effect of double (S238F/W159H) mutations on the structure and dynamics of PET degrading enzyme","authors":"Anil Ranu Mhashal, Neeraj Kumar T, Nitheeshkumar Kumar, Anshul Singhal, Akash Ravandur, Pandian Sokkar, Naveen Kulkarni","doi":"10.1080/07391102.2023.2292292","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292292","url":null,"abstract":"Polyethylene terephthalate (PET) is one of the highly produced synthetic polymers worldwide and had acquired attention due to its impact resistance, high clarity, and light weight. PET has become t...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"7 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-14DOI: 10.1080/07391102.2023.2293255
Ginson George, Prashant S. Auti, Pracheta Sengupta, Nisha Yadav, Atish T. Paul
A series of novel indole-thiazolidinedione hybrid analogues (7a to 7 u) were synthesised, characterised and evaluated for their potential Pancreatic Lipase (PL) inhibition. Amongst the screened ana...
{"title":"Synthesis, molecular modelling and pharmacological evaluation of novel indole-thiazolidinedione based hybrid analogues as potential pancreatic lipase inhibitors","authors":"Ginson George, Prashant S. Auti, Pracheta Sengupta, Nisha Yadav, Atish T. Paul","doi":"10.1080/07391102.2023.2293255","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293255","url":null,"abstract":"A series of novel indole-thiazolidinedione hybrid analogues (7a to 7 u) were synthesised, characterised and evaluated for their potential Pancreatic Lipase (PL) inhibition. Amongst the screened ana...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-14DOI: 10.1080/07391102.2023.2291733
Rangan Mitra, Sandeep Kumar, Senthil Raja Ayyannan
Src homology-2 (SH2) domain-containing phosphatase-2 (SHP2) is the first identified protooncogene and is a promising target for developing small molecule inhibitors as cancer chemotherapeutic agent...
{"title":"Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and in vitro evaluation","authors":"Rangan Mitra, Sandeep Kumar, Senthil Raja Ayyannan","doi":"10.1080/07391102.2023.2291733","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291733","url":null,"abstract":"Src homology-2 (SH2) domain-containing phosphatase-2 (SHP2) is the first identified protooncogene and is a promising target for developing small molecule inhibitors as cancer chemotherapeutic agent...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"67 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-14DOI: 10.1080/07391102.2023.2292296
Xiaolan Huang, Zhihua Du
Pseudoknots assume various functions including stimulation of −1 programmed ribosomal frameshifting (PRF) or stop codon readthrough (SCR) in RNA viruses. These pseudoknots vary greatly in sizes and...
{"title":"Elaborated pseudoknots that stimulate −1 programmed ribosomal frameshifting or stop codon readthrough in RNA viruses","authors":"Xiaolan Huang, Zhihua Du","doi":"10.1080/07391102.2023.2292296","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292296","url":null,"abstract":"Pseudoknots assume various functions including stimulation of −1 programmed ribosomal frameshifting (PRF) or stop codon readthrough (SCR) in RNA viruses. These pseudoknots vary greatly in sizes and...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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