Pub Date : 2023-07-05DOI: 10.2174/1573407219666230705160027
Muhammad Ali, G. Ahmed, Huma Rasheed, S. Kainat, Itrat Fatima, Azra Akbar
One-pot synthesis of new and biologically important betulinic acid derivatives has been designed and efficiently achieved in this work. The utilization of the carboxylic and hydroxyl moieties of betulinic acid has resulted in the development of a one-pot strategy towards the synthesis of some target compounds. One-pot synthesis of new betulinic acid derivatives 3-9 has been achieved in moderate to high yields by way of esterification of the carboxylic functionality with a variety of alkylating agents. These were fully characterized by spectroscopic techniques. The synthesized new derivatives of betulinic acid were screened for their cytotoxic effect against human pancreatic cancer cells.
{"title":"One-pot Synthesis of Some New Betulinic Acid Derivatives with Cytotoxicity Against Human Pancreatic Cancer Cells","authors":"Muhammad Ali, G. Ahmed, Huma Rasheed, S. Kainat, Itrat Fatima, Azra Akbar","doi":"10.2174/1573407219666230705160027","DOIUrl":"https://doi.org/10.2174/1573407219666230705160027","url":null,"abstract":"\u0000\u0000One-pot synthesis of new and biologically important betulinic acid derivatives has been designed and efficiently achieved in this work.\u0000\u0000\u0000\u0000The utilization of the carboxylic and hydroxyl moieties of betulinic acid has resulted in the development of a one-pot strategy towards the synthesis of some target compounds.\u0000\u0000\u0000\u0000One-pot synthesis of new betulinic acid derivatives 3-9 has been achieved in moderate to high yields by way of esterification of the carboxylic functionality with a variety of alkylating agents. These were fully characterized by spectroscopic techniques.\u0000\u0000\u0000\u0000The synthesized new derivatives of betulinic acid were screened for their cytotoxic effect against human pancreatic cancer cells.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45046866","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 : 2023-06-26DOI: 10.2174/1573407219666230626111830
Sonia Singh, Arpit Shukla, Bhupesh C. Semwal
Asafoetida, also known as Hing, is a resinous gum derived from the roots of Ferula species, specifically Ferula asafetida. From ancient times, it has been employed both in the kitchen as a seasoning and in the practice of traditional medicine. In terms of pharmacognosy, asafoetida is comprised of a number of active chemicals, the most notable of which are coumarins, volatile oils (17%), and ferulic acid (60%). Ferulic acid and coumarins (40%) are two of the components that contribute to the medicinal value of this plant. The volatile oils are responsible for the strong odour and flavour of this plant. It is used for a variety of applications in the medical field. It is not only used as spices and condiments for the goal of imparting taste in curries, but it is also utilised in the treatment of gastrointestinal tract diseases, asthma, whooping cough, hypertension, and a variety of other conditions. The herb has been used to extract a variety of phytochemical components, including sesquiterpene coumarins, coumarins, diterpene coumarins, and chemicals containing sulphur. This manuscript provides a synopsis of the facts concerning the pharmacological activities and bioactive components of Ferula asafetida.
{"title":"Phytochemical and Pharmacological Potential of Ferula asafetida “Hing.”","authors":"Sonia Singh, Arpit Shukla, Bhupesh C. Semwal","doi":"10.2174/1573407219666230626111830","DOIUrl":"https://doi.org/10.2174/1573407219666230626111830","url":null,"abstract":"\u0000\u0000Asafoetida, also known as Hing, is a resinous gum derived from the roots of Ferula species, specifically Ferula asafetida. From ancient times, it has been employed both in the kitchen as a seasoning and in the practice of traditional medicine. In terms of pharmacognosy, asafoetida is comprised of a number of active chemicals, the most notable of which are coumarins, volatile oils (17%), and ferulic acid (60%). Ferulic acid and coumarins (40%) are two of the components that contribute to the medicinal value of this plant. The volatile oils are responsible for the strong odour and flavour of this plant. It is used for a variety of applications in the medical field. It is not only used as spices and condiments for the goal of imparting taste in curries, but it is also utilised in the treatment of gastrointestinal tract diseases, asthma, whooping cough, hypertension, and a variety of other conditions. The herb has been used to extract a variety of phytochemical components, including sesquiterpene coumarins, coumarins, diterpene coumarins, and chemicals containing sulphur. This manuscript provides a synopsis of the facts concerning the pharmacological activities and bioactive components of Ferula asafetida.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43070897","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 : 2023-06-22DOI: 10.2174/1573407219666230622153941
Sameer Sharma, Santhosh Rajakumar, Ramprasadh Sv, S. D
The global population's rapid expansion is a worldwide concern, which has led to higher medication and resource consumption. As a result, there is a tremendous need to seek out new means of producing reliable medications to meet the rising demand of a global populace suffering from a wide range of health problems. Various resources are available in marine habitats for the development of novel medications. Their life circumstances are radically different from those found in a terrestrial setting. In order for marine animals to thrive in the ocean, they produce a variety of secondary metabolites, which can possibly be life-saving bioactive compounds that come from an increasing variety of marine microorganisms. These metabolites have pharmacological properties that make them intriguing as a potential for human medications. Therefore, there has recently been a rise in interest in marine-derived biomolecules as potential treatments. Utilizing a wide range of screening methods, we can investigate the effects of these extracts and purified compounds from marine organisms in the medicinal industry, such as cancer prevention, inflammation reduction, virus and bacteria inhibition, ion channel/receptor modulation, and plant growth stimulation. The structures of bioactive substances will be determined after they have been isolated chromatographically. Marine-based bioactive compounds can be (semi) synthesized to make new derivatives, structural analogues, and copies that can be used to build new marine-based chemical catalogs and contribute as lead or hit molecules. This overview classifies FDA-approved marine-based drugs and provides information on their origins, chemical composition, manufacturing processes, and pharmacology. This paper outlines the supply dilemma in marine medicine development.
{"title":"A Comprehensive Review On The Role Of Chemotype Marine Derived-Drug Discovery","authors":"Sameer Sharma, Santhosh Rajakumar, Ramprasadh Sv, S. D","doi":"10.2174/1573407219666230622153941","DOIUrl":"https://doi.org/10.2174/1573407219666230622153941","url":null,"abstract":"\u0000\u0000The global population's rapid expansion is a worldwide concern, which has led to higher medication and resource consumption. As a result, there is a tremendous need to seek out new means of producing reliable medications to meet the rising demand of a global populace suffering from a wide range of health problems. Various resources are available in marine habitats for the development of novel medications. Their life circumstances are radically different from those found in a terrestrial setting. In order for marine animals to thrive in the ocean, they produce a variety of secondary metabolites, which can possibly be life-saving bioactive compounds that come from an increasing variety of marine microorganisms. These metabolites have pharmacological properties that make them intriguing as a potential for human medications. Therefore, there has recently been a rise in interest in marine-derived biomolecules as potential treatments. Utilizing a wide range of screening methods, we can investigate the effects of these extracts and purified compounds from marine organisms in the medicinal industry, such as cancer prevention, inflammation reduction, virus and bacteria inhibition, ion channel/receptor modulation, and plant growth stimulation. The structures of bioactive substances will be determined after they have been isolated chromatographically. Marine-based bioactive compounds can be (semi) synthesized to make new derivatives, structural analogues, and copies that can be used to build new marine-based chemical catalogs and contribute as lead or hit molecules. This overview classifies FDA-approved marine-based drugs and provides information on their origins, chemical composition, manufacturing processes, and pharmacology. This paper outlines the supply dilemma in marine medicine development.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44258784","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 : 2023-06-21DOI: 10.2174/1573407219666230621163500
Jun Moni Kalita, Fazid Ali, Momitul Ahmed, Sushankar Kushari, Zartaj Washmin Banu, Damiki Laloo
Cancer remains a leading cause of death worldwide, with traditional chemotherapy treatments causing significant side effects. Short synthetic peptides have emerged as a potential alternative due to their unique properties, including selectivity, stability and biocompatibility. Recent research has shown that short peptides can act as effective anticancer agents through their ability to inhibit the COX-2 (Cyclooxegenase-2) enzyme, a key enzyme involved in tumor growth and progression. In particular, short peptides have demonstrated promising results in targeting the tumor microenvironment, disrupting angiogenesis, and inducing apoptosis in cancer cells. This review summarizes the current literature on short peptides as anticancer agents, including their mechanisms of action and future directions for research and development. The results suggest that short peptides hold significant potential as a new class of anticancer agents and warrant further investigation.
{"title":"Short Synthetic Peptides as Cox-2 Inhibitor with Antiproliferative Activity: A Probable Future Class of Drugs","authors":"Jun Moni Kalita, Fazid Ali, Momitul Ahmed, Sushankar Kushari, Zartaj Washmin Banu, Damiki Laloo","doi":"10.2174/1573407219666230621163500","DOIUrl":"https://doi.org/10.2174/1573407219666230621163500","url":null,"abstract":"\u0000\u0000Cancer remains a leading cause of death worldwide, with traditional chemotherapy treatments causing significant side effects. Short synthetic peptides have emerged as a potential alternative due to their unique properties, including selectivity, stability and biocompatibility. Recent research has shown that short peptides can act as effective anticancer agents through their ability to inhibit the COX-2 (Cyclooxegenase-2) enzyme, a key enzyme involved in tumor growth and progression. In particular, short peptides have demonstrated promising results in targeting the tumor microenvironment, disrupting angiogenesis, and inducing apoptosis in cancer cells. This review summarizes the current literature on short peptides as anticancer agents, including their mechanisms of action and future directions for research and development. The results suggest that short peptides hold significant potential as a new class of anticancer agents and warrant further investigation.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44610351","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 : 2023-06-19DOI: 10.2174/1573407219666230619110205
Huseyin Aksit, A. Rasul, Ş. Adem, Çağlar Güler, I. Demirtaş
Sideritis species were used for the treatment of mental disorders such as Alzheimer’s and dementia traditionally in Turkey. Several in vivo studies report that the mid-polar extract of Sideritis species can develop the brain functions of mice. 2-β-hydroxy manoyl oxide, isolated from ethyl acetate extract of Sideritis perfoliata, was assayed in vitro and in silico on human erythrocytes CA I and CA II. The compound was found to be an activator on two isoenzymes. It has been reported that activators of carbonic anhydrases may be used as a novel approach to treating disorders such as Alzheimer’s and age-related diseases. This study aimed to investigate the activity effect of 2-β-hydroxy manoyl oxide in vitro and in silico on human erythrocytes CA I and CA II (hCA I and hCA II) and to elucidate its pharmacokinetic and physicochemical characteristics. The test compound was isolated from ethyl acetate extract of Sideritis perfoliata using chromatographic techniques and identified with spectroscopic evidence. Carbonic anhydrase activities were assayed using CO2 substrates. Docking studies were carried out with Molegro Virtual Docker. The compound underwent ADME-Tox prediction by using AdmetSAR and SwissADME software. 2-β-hydroxy manoyl oxide was found to increase the hCA-l and hCAII activity with AC50 values 9 and 19 µM, respectively. These results were further confirmed in silico molecular modeling. It showed favorable pharmacokinetic and physicochemical characteristics as a new drug candidate. These findings demonstrated that 2-β-hydroxy manoyl oxide activated the hCA-l and hCA II. These results provide a novel and alternative activator for the carbonic anhydrase and confirm the traditional usage of the Sideritis perfoliata.
{"title":"Activation Effect of 2-β-hydroxy manoyl oxide isolated from Sideritis perfoliata on Carbonic anhydrases isoenzymes I and II","authors":"Huseyin Aksit, A. Rasul, Ş. Adem, Çağlar Güler, I. Demirtaş","doi":"10.2174/1573407219666230619110205","DOIUrl":"https://doi.org/10.2174/1573407219666230619110205","url":null,"abstract":"\u0000\u0000Sideritis species were used for the treatment of mental disorders such as Alzheimer’s and dementia traditionally in Turkey. Several in vivo studies report that the mid-polar extract of Sideritis species can develop the brain functions of mice. 2-β-hydroxy manoyl oxide, isolated from ethyl acetate extract of Sideritis perfoliata, was assayed in vitro and in silico on human erythrocytes CA I and CA II. The compound was found to be an activator on two isoenzymes. It has been reported that activators of carbonic anhydrases may be used as a novel approach to treating disorders such as Alzheimer’s and age-related diseases. \u0000This study aimed to investigate the activity effect of 2-β-hydroxy manoyl oxide in vitro and in silico on human erythrocytes CA I and CA II (hCA I and hCA II) and to elucidate its pharmacokinetic and physicochemical characteristics.\u0000\u0000\u0000\u0000The test compound was isolated from ethyl acetate extract of Sideritis perfoliata using chromatographic techniques and identified with spectroscopic evidence. Carbonic anhydrase activities were assayed using CO2 substrates. Docking studies were carried out with Molegro Virtual Docker. The compound underwent ADME-Tox prediction by using AdmetSAR and SwissADME software.\u0000\u0000\u0000\u00002-β-hydroxy manoyl oxide was found to increase the hCA-l and hCAII activity with AC50 values 9 and 19 µM, respectively. These results were further confirmed in silico molecular modeling. It showed favorable pharmacokinetic and physicochemical characteristics as a new drug candidate.\u0000\u0000\u0000\u0000These findings demonstrated that 2-β-hydroxy manoyl oxide activated the hCA-l and hCA II. These results provide a novel and alternative activator for the carbonic anhydrase and confirm the traditional usage of the Sideritis perfoliata.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46329275","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 : 2023-06-19DOI: 10.2174/1573407219666230619125557
M. Nagpal, Vivekanand Vishvakarma, Malkiet Kaur, P. Maman
Etoricoxib is a BCS class II drug with poor aqueous solubility and analgesic and anti-inflammatory properties. Complexation with cyclodextrins is one of the widely used methods, amongst others, for enhancing the solubility and bioavailability of drugs. In current research work, inclusion complexes of etoricoxib using modified forms of cyclodextrin, i.e., captisol were prepared using kneading, evaporation, and freeze-drying methods to improve the solubility and dissolution characteristics. Etoricoxib inclusion complexes (ratio 1:1) were formulated using kneading, evaporation, and freeze-drying methods. The formulated inclusion complexes were evaluated for phase solubility, equilibrium solubility studies, Fourier transform infrared spectroscopy, powder X-ray diffraction, scanning electron microscopy, differential scanning calorimetry studies, in vitro drug release, similarity factor and in vivo studies. The freeze-drying method produced inclusion complexes with the highest equilibrium solubility (ten times that of the pure drug). Fourier transform infrared spectroscopy studies showed no drug-polymer interaction. Differential scanning calorimetry and scanning electron microscopy studies suggested the incorporation of the drug into inclusion complexes of cyclodextrin. In vitro dissolution studies of kneading, evaporation and freeze-drying method inclusion complexes showed 66.53%, 79.13% and 88% drug release, respectively, in 3h, whereas pure drug exhibited 61.77% drug release in 3 h. The f1 value obtained was less than 50, which is indicative of a significant difference in release characteristics of kneading, evaporation and freeze-drying methods with that of the marketed formulation. In vivo studies indicated that inclusion complexes formulated by the freeze-drying method showed better analgesic and anti-inflammatory effects in comparison to formulations prepared by kneading and evaporation methods. It is concluded that the formulation prepared by the freeze-drying method led to a significant enhancement of dissolution and solubility rate of etoricoxib in comparison to the formulation prepared by the kneading method and evaporation method.
{"title":"Development and evaluation of sulfobutylether-β-cyclodextrin inclusion complexes of etoricoxib for enhancing dissolution","authors":"M. Nagpal, Vivekanand Vishvakarma, Malkiet Kaur, P. Maman","doi":"10.2174/1573407219666230619125557","DOIUrl":"https://doi.org/10.2174/1573407219666230619125557","url":null,"abstract":"\u0000\u0000Etoricoxib is a BCS class II drug with poor aqueous solubility and analgesic and anti-inflammatory properties. Complexation with cyclodextrins is one of the widely used methods, amongst others, for enhancing the solubility and bioavailability of drugs. In current research work, inclusion complexes of etoricoxib using modified forms of cyclodextrin, i.e., captisol were prepared using kneading, evaporation, and freeze-drying methods to improve the solubility and dissolution characteristics.\u0000\u0000\u0000\u0000Etoricoxib inclusion complexes (ratio 1:1) were formulated using kneading, evaporation, and freeze-drying methods. The formulated inclusion complexes were evaluated for phase solubility, equilibrium solubility studies, Fourier transform infrared spectroscopy, powder X-ray diffraction, scanning electron microscopy, differential scanning calorimetry studies, in vitro drug release, similarity factor and in vivo studies.\u0000\u0000\u0000\u0000The freeze-drying method produced inclusion complexes with the highest equilibrium solubility (ten times that of the pure drug). Fourier transform infrared spectroscopy studies showed no drug-polymer interaction. Differential scanning calorimetry and scanning electron microscopy studies suggested the incorporation of the drug into inclusion complexes of cyclodextrin. In vitro dissolution studies of kneading, evaporation and freeze-drying method inclusion complexes showed 66.53%, 79.13% and 88% drug release, respectively, in 3h, whereas pure drug exhibited 61.77% drug release in 3 h. The f1 value obtained was less than 50, which is indicative of a significant difference in release characteristics of kneading, evaporation and freeze-drying methods with that of the marketed formulation. In vivo studies indicated that inclusion complexes formulated by the freeze-drying method showed better analgesic and anti-inflammatory effects in comparison to formulations prepared by kneading and evaporation methods.\u0000\u0000\u0000\u0000It is concluded that the formulation prepared by the freeze-drying method led to a significant enhancement of dissolution and solubility rate of etoricoxib in comparison to the formulation prepared by the kneading method and evaporation method.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48562676","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 : 2023-06-14DOI: 10.2174/1573407219666230614163801
Noeman Ardalan, Rafee Habib Askandar, Farhad Sharifi, S. Shayan, Helya Mohammadi, Arian Rahimi, Heshw Farhad Mohammed
Tuberculosis (TB) has long been the major infectious cause of mortality, ranking higher than HIV/AIDS as the most common cause of death from a single infectious agent worldwide. The EchA6 target of mycobacteria plays a vital role in synthesizing an important component of the mycobacterial outer membrane. The failure of TB treatment has prompted the investigation of novel anti-tubercular drugs. This study was aimed at blockage of Mycobacterium tuberculosis cell-wall synthesis via EchA6 inhibition to overcome resistance strain. Over 3,000,000 compounds and GSK951A (positive control) were investigated as the inhibitors in this study. The GROMACS molecular dynamic package was used to analyze the protein-inhibitor complex's conformational changes under constant temperature and pressure. Also, umbrella sampling (US) was used for free binding energy (∆G) calculation. Four compounds were chosen for the docking investigation. According to the MD analysis, the studied inhibitors demonstrated good stability and flexibility. According to ∆G obtained from US, the ∆G of GSK951A, ZINC11815220, ZINC67770050, ZINC55048326, and ZINC89700914 were -6.14 kcal mol-1, -5.25 kcal mol-1, -10.19 kcal mol-1, -8.55 kcal mol-1, and -8.37 kcal mol-1, respectively. In conclusion, ZINC67770050 is recommended for further study in the laboratory. This investigation is an important starting point for discovering anti-tubercular drugs using EchA6 inhibition.
{"title":"Early blockage of Mycobacterium Tuberculosis Cell-wall Synthesis via EchA6 Inhibition to Overcome Resistance Strain: Insights from Umbrella Sampling Simulations","authors":"Noeman Ardalan, Rafee Habib Askandar, Farhad Sharifi, S. Shayan, Helya Mohammadi, Arian Rahimi, Heshw Farhad Mohammed","doi":"10.2174/1573407219666230614163801","DOIUrl":"https://doi.org/10.2174/1573407219666230614163801","url":null,"abstract":"\u0000\u0000Tuberculosis (TB) has long been the major infectious cause of mortality, ranking higher than HIV/AIDS as the most common cause of death from a single infectious agent worldwide. The EchA6 target of mycobacteria plays a vital role in synthesizing an important component of the mycobacterial outer membrane. The failure of TB treatment has prompted the investigation of novel anti-tubercular drugs.\u0000\u0000\u0000\u0000This study was aimed at blockage of Mycobacterium tuberculosis cell-wall synthesis via EchA6 inhibition to overcome resistance strain.\u0000\u0000\u0000\u0000Over 3,000,000 compounds and GSK951A (positive control) were investigated as the inhibitors in this study. The GROMACS molecular dynamic package was used to analyze the protein-inhibitor complex's conformational changes under constant temperature and pressure. Also, umbrella sampling (US) was used for free binding energy (∆G) calculation.\u0000\u0000\u0000\u0000Four compounds were chosen for the docking investigation. According to the MD analysis, the studied inhibitors demonstrated good stability and flexibility. According to ∆G obtained from US, the ∆G of GSK951A, ZINC11815220, ZINC67770050, ZINC55048326, and ZINC89700914 were -6.14 kcal mol-1, -5.25 kcal mol-1, -10.19 kcal mol-1, -8.55 kcal mol-1, and -8.37 kcal mol-1, respectively.\u0000\u0000\u0000\u0000In conclusion, ZINC67770050 is recommended for further study in the laboratory. This investigation is an important starting point for discovering anti-tubercular drugs using EchA6 inhibition.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48923102","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 : 2023-06-09DOI: 10.2174/1573407219666230609124929
Neelam, M. Lal
Adathoda beddomei (Adosa), a kind of softwood, evergreen, perennial shrub, has been used as a source of endophyte bacteria. Adhatoda beddomei has a wide variety of chemicals, including anthocyanins, aminophylline, alkaloids, cardiac glycosides, isoprenaline, triterpenoids, resins, flavonoids, tannins, sterol, saponins, etc. The root, stem, and leaf parts of Adathoda beddomei are most often used in indigenous medicine. Moreover, the root bark is also used to cure several conditions, including leprosy, fever, and bleeding. Some important bioactive metabolites were obtained from endophytes bacteria and analyzed through various techniques (NMR, MASS, FTIR, HPLC, and UV- spectrophotometer) for their bioactive secondary metabolites. In silico calculation was performed to reveal bioactive metabolites with the potential to be antibacterial, and their primary mode of action may include dissolving bacterial and fungal cell walls. The antimicrobial activity of Adathoda beddomei was demonstrated against different pathogenic and non-pathogenic bacteria. Identification of endophytes was done based on external morphological characteristics with the help of a scanning electron microscope (SEM). Natural compounds derived from endophyte bacteria with a very low molecular mass can be used to discover new and important structures for different pharmaceuticals and agrochemicals.
{"title":"Recent Developments and Future Prospects of Natural Antimicrobial Bioactive Metabolites Obtained from Endophytic Bacterial Isolate","authors":"Neelam, M. Lal","doi":"10.2174/1573407219666230609124929","DOIUrl":"https://doi.org/10.2174/1573407219666230609124929","url":null,"abstract":"\u0000\u0000Adathoda beddomei (Adosa), a kind of softwood, evergreen, perennial shrub, has been used as a source of endophyte bacteria. Adhatoda beddomei has a wide variety of chemicals, including anthocyanins, aminophylline, alkaloids, cardiac glycosides, isoprenaline, triterpenoids, resins, flavonoids, tannins, sterol, saponins, etc. The root, stem, and leaf parts of Adathoda beddomei are most often used in indigenous medicine. Moreover, the root bark is also used to cure several conditions, including leprosy, fever, and bleeding.\u0000\u0000\u0000\u0000Some important bioactive metabolites were obtained from endophytes bacteria and analyzed through various techniques (NMR, MASS, FTIR, HPLC, and UV- spectrophotometer) for their bioactive secondary metabolites.\u0000\u0000\u0000\u0000In silico calculation was performed to reveal bioactive metabolites with the potential to be antibacterial, and their primary mode of action may include dissolving bacterial and fungal cell walls.\u0000\u0000\u0000\u0000The antimicrobial activity of Adathoda beddomei was demonstrated against different pathogenic and non-pathogenic bacteria. Identification of endophytes was done based on external morphological characteristics with the help of a scanning electron microscope (SEM).\u0000\u0000\u0000\u0000Natural compounds derived from endophyte bacteria with a very low molecular mass can be used to discover new and important structures for different pharmaceuticals and agrochemicals.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41879591","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 : 2023-06-07DOI: 10.2174/1573407219666230607154721
H. Ben Jannet, Faisal K. Algethami, Salma Jlizi, M. Znati, M. Elamin, N. Ben Hamadi
Thuja articulata is a Mediterranean forest species from the Cupressaceae family, it has been used in popular medicine to treat several diseases. Various studies have been carried out in vitro using diverse T. articulata extracts to understand its traditional use. In this study, the ethyl acetate extract of T. articulata trunk barks was chemically identified using HPLC-PDA-ESI-MS, then examined in vitro for its antioxidant and α-amylase inhibitory effects. A molecular docking study was also performed to reinforce the noted bioactivities. HPLC-PDA-ESI-MS analysis led to the identification of 22 polyphenolic compounds in the ethyl acetate extract of T. articulata trunk barks. This extract revealed interesting in vitro antioxidant properties and a significant α-amylase inhibitory action (IC50= 16.08 ± 1.27 μg/mL). In silico analysis was found to agree with the in vitro studies in which major constituents of the ethyl acetate extract revealed low binding energy and a correct mode of interaction in the active pocket of the enzyme (PDB: 7TAA). The anti--amylase potential could be due either to a synergistic or individual action of certain constituents present in this extract. This study illustrates that the ethyl acetate extract of T. articulata trunk barks has potent sources of antioxidants and α-amylase inhibitors to be explored.
{"title":"Phytochemistry and Biological Assessment of Thuja articulata Trunk Barks: HPLC-PDA-ESI-MS Analysis, Bioevaluation, and Molecular Docking","authors":"H. Ben Jannet, Faisal K. Algethami, Salma Jlizi, M. Znati, M. Elamin, N. Ben Hamadi","doi":"10.2174/1573407219666230607154721","DOIUrl":"https://doi.org/10.2174/1573407219666230607154721","url":null,"abstract":"\u0000\u0000Thuja articulata is a Mediterranean forest species from the Cupressaceae family, it has been used in popular medicine to treat several diseases. Various studies have been carried out in vitro using diverse T. articulata extracts to understand its traditional use.\u0000\u0000\u0000\u0000In this study, the ethyl acetate extract of T. articulata trunk barks was chemically identified using HPLC-PDA-ESI-MS, then examined in vitro for its antioxidant and α-amylase inhibitory effects. A molecular docking study was also performed to reinforce the noted bioactivities.\u0000\u0000\u0000\u0000HPLC-PDA-ESI-MS analysis led to the identification of 22 polyphenolic compounds in the ethyl acetate extract of T. articulata trunk barks. This extract revealed interesting in vitro antioxidant properties and a significant α-amylase inhibitory action (IC50= 16.08 ± 1.27 μg/mL). In silico analysis was found to agree with the in vitro studies in which major constituents of the ethyl acetate extract revealed low binding energy and a correct mode of interaction in the active pocket of the enzyme (PDB: 7TAA). The anti--amylase potential could be due either to a synergistic or individual action of certain constituents present in this extract.\u0000\u0000\u0000\u0000This study illustrates that the ethyl acetate extract of T. articulata trunk barks has potent sources of antioxidants and α-amylase inhibitors to be explored.\u0000","PeriodicalId":10772,"journal":{"name":"Current Bioactive Compounds","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47583365","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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