Pub Date : 2020-12-31DOI: 10.14233/ajomc.2020.ajomc-p301
A. Boretti
The herbicide “glyphosate” known with the trade name of “Round- Up” has been using for 50 years and it is the world’s most widely used herbicide. It has helped to increase the agricultural yields of crops around the world, thus assisting to feed billions of peoples. After Round-Up was declared “probable carcinogen” in 2015 by the International Agency for Research on Cancer (IARC), there has been a growing number of claims that glyphosate is the cause of the types of cancer of the most poorly understood origin, such as non-Hodgkin lymphoma. From an analysis of the available literature, the link between non-Hodgkin lymphoma and “Round-Up” is shown to be extremely weak.
{"title":"Glyphosate and Non-Hodgkin Lymphoma","authors":"A. Boretti","doi":"10.14233/ajomc.2020.ajomc-p301","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p301","url":null,"abstract":"The herbicide “glyphosate” known with the trade name of “Round-\u0000Up” has been using for 50 years and it is the world’s most widely\u0000used herbicide. It has helped to increase the agricultural yields of\u0000crops around the world, thus assisting to feed billions of peoples.\u0000After Round-Up was declared “probable carcinogen” in 2015 by the\u0000International Agency for Research on Cancer (IARC), there has been\u0000a growing number of claims that glyphosate is the cause of the types\u0000of cancer of the most poorly understood origin, such as non-Hodgkin\u0000lymphoma. From an analysis of the available literature, the link between\u0000non-Hodgkin lymphoma and “Round-Up” is shown to be extremely\u0000weak.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84083862","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}
GOPALASATHEESKUMAR K, Karthikeyen Lakshmanan, Anguraj Moulishankar, J. Suresh, D. K. Babu, V. Kalaichelvan
COVID-19 is the infectious pandemic disease caused by the novel coronavirus. The COVID-19 is spread globally in a short span of time. The Ministry of AYUSH, India which promotes Siddha and other Indian system of medicine recommends the use of formulation like Nilavembu Kudineer and Kaba Sura Kudineer Chooranam (KSKC). The present work seeks to provide the evidence for the action of 74 different constituents of the KSKC formulation acting on two critical targets. That is main protease and SARS-CoV-2 RNAdependent RNA polymerase target through molecular docking studies. The molecular docking was done by using AutoDock Tools 1.5.6 of the 74 compounds, about 50 compounds yielded docking results against COVID-19 main protease while 42 compounds yielded against SARSCoV- 2 RNA-dependent RNA polymerase. This research has concluded that the KSKC has the lead molecules that inhibits COVID-19’s target of main protease of COVID-19 and SARS-CoV-2 RNA-dependent RNA polymerase.
COVID-19是由新型冠状病毒引起的传染性大流行疾病。COVID-19在短时间内全球传播。推广悉达和其他印度医学体系的印度阿尤什部建议使用Nilavembu Kudineer和Kaba Sura Kudineer Chooranam(KSKC)等配方。目前的工作旨在为KSKC制剂的74种不同成分对两个关键目标的作用提供证据。这是通过分子对接研究的主要蛋白酶和SARS-CoV-2 rnadependent entrna聚合酶靶点。在74个化合物中，约50个化合物获得了针对covid -19主要蛋白酶的对接结果，42个化合物获得了针对SARSCoV-2 RNA依赖性RNA聚合酶的对接结果。本研究发现，KSKC具有抑制COVID-19主要蛋白酶靶点和SARS-CoV-2 rna依赖性rna聚合酶的先导分子。
{"title":"Screening of Kabasura Kudineer Chooranam against COVID-19 through Targeting of Main Protease and RNA-Dependent RNA Polymerase of SARS-CoV-2 by Molecular Docking Studies","authors":"GOPALASATHEESKUMAR K, Karthikeyen Lakshmanan, Anguraj Moulishankar, J. Suresh, D. K. Babu, V. Kalaichelvan","doi":"10.2139/ssrn.3625653","DOIUrl":"https://doi.org/10.2139/ssrn.3625653","url":null,"abstract":"COVID-19 is the infectious pandemic disease caused by the novel\u0000coronavirus. The COVID-19 is spread globally in a short span of\u0000time. The Ministry of AYUSH, India which promotes Siddha and\u0000other Indian system of medicine recommends the use of formulation\u0000like Nilavembu Kudineer and Kaba Sura Kudineer Chooranam\u0000(KSKC). The present work seeks to provide the evidence for the\u0000action of 74 different constituents of the KSKC formulation acting\u0000on two critical targets. That is main protease and SARS-CoV-2 RNAdependent\u0000RNA polymerase target through molecular docking studies.\u0000The molecular docking was done by using AutoDock Tools 1.5.6 of\u0000the 74 compounds, about 50 compounds yielded docking results against\u0000COVID-19 main protease while 42 compounds yielded against SARSCoV-\u00002 RNA-dependent RNA polymerase. This research has concluded\u0000that the KSKC has the lead molecules that inhibits COVID-19’s target\u0000of main protease of COVID-19 and SARS-CoV-2 RNA-dependent\u0000RNA polymerase.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74549798","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p287
K. Bijudas, P. Bashpa
Benzyl chloride, benzyl bromide and their para substituted derivatives were selectively oxidized to corresponding benzaldehydes by acidified monochromate in toluene and ethyl acetate with the help of phase transfer catalysts like tetrabutylphosphonium bromide (TBPB), tetrabutylammonium bromide (TBAB), tetrabutylammonium hydrogen sulphate (TBAHS), cetyltrimethylammonium bromide (CTMAB) and tricaprylmethylammonium chloride (TCMC). The reaction was carried out by simple magnetic stirring for about 2 h at 60 ºC. The products were recrystallized and analyzed by infrared and UV-visible spectral techniques. Benzaldehyde and substituted benzaldehydes were formed in good yield (> 90%) on oxidation of benzyl chlorides and benzyl bromides. The reaction is proved to be highly selective due to the absence of acids or any other products during the reaction. All the phase transfer catalysts were highly effective in bringing out the reaction in both the solvents. This is highly significant as the oxidation reaction will not occur in non-polar solvents without the presence of phase transfer catalysts.
{"title":"Selective Oxidation of Benzyl Halides to Benzaldehydes by Phase Transfer\u0000Catalyzed Monochromate Ions in Non-Polar Solvents","authors":"K. Bijudas, P. Bashpa","doi":"10.14233/ajomc.2020.ajomc-p287","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p287","url":null,"abstract":"Benzyl chloride, benzyl bromide and their para substituted derivatives were selectively oxidized to corresponding benzaldehydes by acidified monochromate in toluene and ethyl acetate with the help of phase transfer catalysts like tetrabutylphosphonium bromide (TBPB), tetrabutylammonium bromide (TBAB), tetrabutylammonium hydrogen sulphate (TBAHS), cetyltrimethylammonium bromide (CTMAB) and tricaprylmethylammonium chloride (TCMC). The reaction was carried out by simple magnetic stirring for about 2 h at 60 ºC. The products were recrystallized and analyzed by infrared and UV-visible spectral techniques. Benzaldehyde and substituted benzaldehydes were formed in good yield (> 90%) on oxidation of benzyl chlorides and benzyl bromides. The reaction is proved to be highly selective due to the absence of acids or any other products during the reaction. All the phase transfer catalysts were highly effective in bringing out the reaction in both the solvents. This is highly significant as the oxidation reaction will not occur in non-polar solvents without the presence of phase transfer catalysts.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76399338","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p274
Sayanna, T. Veeraiah, C. V. Ramana Reddy
Two new sensitive and precise spectrophotometric methods have been proposed and developed for the simultaneous estimation of lamivudine and stavudine in pure mixture and in pharmaceutical binary dosage forms. A new concept of area under curve (AUC) is proposed for simultaneous estimation of two drugs by these methods. Method A involves the use of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as analytical reagent and the AUC between 390 nm and 690 nm for DDQ was used for determination. Method B involves the use of p-chloranilic acid: 2,5-dichloro-3,6-dihydroxy-1,4- benzoquinone (p-CA) as an analytical reagent and the AUC between 400 and 700 nm for p-chloranilic acid was used for deter-mination. The methods developed and construction of calibration curves using two analytical reagents viz., DDQ and p-chloranilic acid are described. Optical and analytical parameters for the individual and simultaneous determination of lamivudine and stavudine using AUC are tabulated. The methods have been validated and compared with HPLC methods in terms of standard deviation, t-test and F-test.
{"title":"Simultaneous Spectrophotometric Determination of Lamivudine and\u0000Stavudine using π-Acceptors as Analytical Reagents","authors":"Sayanna, T. Veeraiah, C. V. Ramana Reddy","doi":"10.14233/ajomc.2020.ajomc-p274","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p274","url":null,"abstract":"Two new sensitive and precise spectrophotometric methods have been proposed and developed for the simultaneous estimation of lamivudine and stavudine in pure mixture and in pharmaceutical binary dosage forms. A new concept of area under curve (AUC) is proposed for simultaneous estimation of two drugs by these methods. Method A involves the use of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as analytical reagent and the AUC between 390 nm and 690 nm for DDQ was used for determination. Method B involves the use of p-chloranilic acid: 2,5-dichloro-3,6-dihydroxy-1,4- benzoquinone (p-CA) as an analytical reagent and the AUC between 400 and 700 nm for p-chloranilic acid was used for deter-mination. The methods developed and construction of calibration curves using two analytical reagents viz., DDQ and p-chloranilic acid are described. Optical and analytical parameters for the individual and simultaneous determination of lamivudine and stavudine using AUC are tabulated. The methods have been validated and compared with HPLC methods in terms of standard deviation, t-test and F-test.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"108 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76331598","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p285
V. A. Adole, R. H. Waghchaure, T. B. Pawar, Bapusonu Jagdale, Kailas H. Kapadnis
In present study, the synthesis, molecular structure, HOMO-LUMO and spectroscopic investigation of (E)-1-(2,4-dichloro-5-fluorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (CFPCP) is reported. The structure of the title compound was affirmed based on FTIR, 1H NMR & 13C NMR spectroscopic techniques. The computational examination has been performed by employing density functional theory (DFT) method at B3LYP/6-311G++(d,p) basis set. The geometry of the title molecule has been optimized and established at the same level of theory. The various structural and quantum chemical parameters have been investigated for the title molecule at the 6-311G++(d,p) basis set. To explore the electron distribution, Mulliken atomic charges and molecular electrostatic potential surface are discussed. Besides, vibrational assignments were made and the scaled frequencies have been compared with the experimental frequencies. For the investigation of the absorption wavelength, excitation energy and the oscillator strength TD-DFT method using B3LYP/6-311G++(d,p) basis set is used. Some thermochemical functions have also been investigated using harmonic vibrational frequencies.
{"title":"Synthesis, Molecular Structure, HOMO-LUMO and Spectroscopic Investigation of\u0000(E)-1-(2,4-Dichloro-5-fluorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one:\u0000A DFT Based Computational Exploration","authors":"V. A. Adole, R. H. Waghchaure, T. B. Pawar, Bapusonu Jagdale, Kailas H. Kapadnis","doi":"10.14233/ajomc.2020.ajomc-p285","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p285","url":null,"abstract":"In present study, the synthesis, molecular structure, HOMO-LUMO and spectroscopic investigation of (E)-1-(2,4-dichloro-5-fluorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (CFPCP) is reported. The structure of the title compound was affirmed based on FTIR, 1H NMR & 13C NMR spectroscopic techniques. The computational examination has been performed by employing density functional theory (DFT) method at B3LYP/6-311G++(d,p) basis set. The geometry of the title molecule has been optimized and established at the same level of theory. The various structural and quantum chemical parameters have been investigated for the title molecule at the 6-311G++(d,p) basis set. To explore the electron distribution, Mulliken atomic charges and molecular electrostatic potential surface are discussed. Besides, vibrational assignments were made and the scaled frequencies have been compared with the experimental frequencies. For the investigation of the absorption wavelength, excitation energy and the oscillator strength TD-DFT method using B3LYP/6-311G++(d,p) basis set is used. Some thermochemical functions have also been investigated using harmonic vibrational frequencies.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87047272","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p273
M. Pandey, K. B. Prajapati, A. Vyas, A. Patel, Nishith K. Patel, A.I. Patel, A.B. Patel, A. Chudasama
The present study examines simultaneous multiple response optimization using desirability function for the development of an HPTLC method to detect esomeprazole magnesium trihydrate and levosulpiride in pharmaceutical dosage form. HPTLC separation was performed on aluminium plates pre-coated with silica gel 60 F254 as the stationary phase using ethyl acetate:methanol:toluene:ammonia (7:1.5:1.5:0.1% v/v/v) as the mobile phase. Full factorial design applied for the optimization of degradation condition. Esomeprazole magnesium trihydrate and levosulpiride were subjected to acid, alkali hydrolysis, oxidation and photodegradation. Experimental full factorial design has been used during forced degradation to determine significant factors responsible for degradation and to optimize degradation conditions reaching maximum degradation. 32 and 23 full factorial design has been used for optimization of chromatographic condition in acid and base degradation study, respectively. Quantification was achieved based on a densitometric analysis of esomeprazole magnesium trihydrate and levosulpiride over the concentration range of 800-4000 ng/band and 1500-7500 ng/band, respectively at 254 nm. The method yielded compact and well-resolved bands at Rf of 0.70 ± 0.02 and 0.32 ± 0.02 for esomeprazole magnesium trihydrate and levosulpiride, respectively. The linear regression analysis for the calibration plots produced r2 = 0.9967 and r2 = 0.9981 for esomeprazole magnesium trihydrate and levosulpiride, respectively. Method is validated as per ICH (Q2)R1 guideline.
{"title":"Development and Validation of Stability Indicating Method for Simultaneous\u0000Estimation of Esomeprazole and Levosulpiride by HPTLC using Experimental Design","authors":"M. Pandey, K. B. Prajapati, A. Vyas, A. Patel, Nishith K. Patel, A.I. Patel, A.B. Patel, A. Chudasama","doi":"10.14233/ajomc.2020.ajomc-p273","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p273","url":null,"abstract":"The present study examines simultaneous multiple response optimization using desirability function for the development of an HPTLC method to detect esomeprazole magnesium trihydrate and levosulpiride in pharmaceutical dosage form. HPTLC separation was performed on aluminium plates pre-coated with silica gel 60 F254 as the stationary phase using ethyl acetate:methanol:toluene:ammonia (7:1.5:1.5:0.1% v/v/v) as the mobile phase. Full factorial design applied for the optimization of degradation condition. Esomeprazole magnesium trihydrate and levosulpiride were subjected to acid, alkali hydrolysis, oxidation and photodegradation. Experimental full factorial design has been used during forced degradation to determine significant factors responsible for degradation and to optimize degradation conditions reaching maximum degradation. 32 and 23 full factorial design has been used for optimization of chromatographic condition in acid and base degradation study, respectively. Quantification was achieved based on a densitometric analysis of esomeprazole magnesium trihydrate and levosulpiride over the concentration range of 800-4000 ng/band and 1500-7500 ng/band, respectively at 254 nm. The method yielded compact and well-resolved bands at Rf of 0.70 ± 0.02 and 0.32 ± 0.02 for esomeprazole magnesium trihydrate and levosulpiride, respectively. The linear regression analysis for the calibration plots produced r2 = 0.9967 and r2 = 0.9981 for esomeprazole magnesium trihydrate and levosulpiride, respectively. Method is validated as per ICH (Q2)R1 guideline.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74678091","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p275
A. Harikrishnan, R. Madivanane
In this work, the geometry optimization and harmonic vibrational wavenumbers of kaempferide (5,7-dihydroxy-4-methoxyflavone) were computed by density functional theory (DFT) method. Theoretically computed vibrational wavenumbers were compared with experimental values and the interpretation of the vibrational spectra has been studied. Frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) analysis of the title compound have been carried out. The 1H & 13C NMR, UV visible and electronic properties of the compound were investigated theoretically and compared with the experimental values. Molecular docking study of the compound against cytochrome P450 family enzymes (CYPs 1A1, 1A2, 3A4, 2C8, 2C9 and 2D6) were also studied and the results revealed that the title compound interact with human CYP2C8 enzymes with minimum binding energy of -9.43 kcal/mol. The compound forms hydrogen bond with the residues of Thr302, Thr305, Leu361, Val362, Cys435, Gln356 and Ala297. Thus, these studies assist to understand the inhibitory mechanism of kaempferide with CYP450 enzymes and may facilitate significant clinical implications in the prevention and treatment of various therapeutic diseases.
{"title":"Computational, Experimental Structural Characterization and Molecular Docking\u0000Studies of 5,7-Dihydroxy-4-methoxyflavone against Cytochrome P450 Enzymes","authors":"A. Harikrishnan, R. Madivanane","doi":"10.14233/ajomc.2020.ajomc-p275","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p275","url":null,"abstract":"In this work, the geometry optimization and harmonic vibrational wavenumbers of kaempferide (5,7-dihydroxy-4-methoxyflavone) were computed by density functional theory (DFT) method. Theoretically computed vibrational wavenumbers were compared with experimental values and the interpretation of the vibrational spectra has been studied. Frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) analysis of the title compound have been carried out. The 1H & 13C NMR, UV visible and electronic properties of the compound were investigated theoretically and compared with the experimental values. Molecular docking study of the compound against cytochrome P450 family enzymes (CYPs 1A1, 1A2, 3A4, 2C8, 2C9 and 2D6) were also studied and the results revealed that the title compound interact with human CYP2C8 enzymes with minimum binding energy of -9.43 kcal/mol. The compound forms hydrogen bond with the residues of Thr302, Thr305, Leu361, Val362, Cys435, Gln356 and Ala297. Thus, these studies assist to understand the inhibitory mechanism of kaempferide with CYP450 enzymes and may facilitate significant clinical implications in the prevention and treatment of various therapeutic diseases.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74682160","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p284
Amit B. Patel, P. Patel, Kajal Patel, K. Prajapati
In present study, fluorinated piperazine and benzonitrile/nicotinonitrile fused quinazoline derivatives have synthesized, characterized using FT-IR, 1H & 13C NMR, 19F NMR and MS analysis and evaluated as potential antibacterial agents. They were also tested against the multidrug resistant strains. The antibacterial activity results revealed that the majority of synthesized compounds exhibited potential antibacterial with the extraordinary level of minimum inhibitory concentrations comparable to the control drugs. Moreover, the influence of presence or absence of fluoro and trifluoromethyl functional groups on the piperazine ring systems towards different biological species is elaborated. The synthesized compounds were also found non-toxic on the human cervical (HeLa) cells at their minimum inhibitory concentrations.
{"title":"Synthesis of Fluorinated Piperazinyl Substituted Quinazolines as Potential Antibacterial Agents","authors":"Amit B. Patel, P. Patel, Kajal Patel, K. Prajapati","doi":"10.14233/ajomc.2020.ajomc-p284","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p284","url":null,"abstract":"In present study, fluorinated piperazine and benzonitrile/nicotinonitrile fused quinazoline derivatives have synthesized, characterized using FT-IR, 1H & 13C NMR, 19F NMR and MS analysis and evaluated as potential antibacterial agents. They were also tested against the multidrug resistant strains. The antibacterial activity results revealed that the majority of synthesized compounds exhibited potential antibacterial with the extraordinary level of minimum inhibitory concentrations comparable to the control drugs. Moreover, the influence of presence or absence of fluoro and trifluoromethyl functional groups on the piperazine ring systems towards different biological species is elaborated. The synthesized compounds were also found non-toxic on the human cervical (HeLa) cells at their minimum inhibitory concentrations.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"407 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77472171","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p289
B. Sarkar, Ananda Sarkar, A. D. Jana
CoMFA, CoMSIA and molecular docking studies have been carried out for a set of 42 dihydroalkoxybenzyloxopyrimidine (DABO) derivatives for which anti-HIV activity values are available. In 3D-QSAR studies-comparative molecular field analysis (CoMFA) as well as comparative molecular similarity indices analysis (CoMSIA) have been performed. Both the QSAR model nicely explains the inhibitory activities of DABO derivatives as well as provides molecular level insights revealing which regions in 3D space around the molecules are more important for their anti HIVactivities. These models have a quite high square correlation coefficient (r2 = 0.817 for CoMFA and r2 = 0.943 for CoMSIA). A docking study of the highest active molecule into the binding site of the protein HIV-1 RT (PDB ID-1RT1) shows that hydrogen bonding between pyrimidine moiety of the ligand and the Lysine-101 moiety along with Valine-106 moiety of the HIV protein play most important role for stabilizing the ligand in the binding pocket of the protein.
{"title":"Non-Nucleoside HIV-1 Reverse Transcriptase Inhibition Activity of a\u0000Series of Dihydroalkoxybenzyloxopyrimidine (DABO) Derivatives:\u0000CoMFA, CoMSIA and Docking Studies","authors":"B. Sarkar, Ananda Sarkar, A. D. Jana","doi":"10.14233/ajomc.2020.ajomc-p289","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p289","url":null,"abstract":"CoMFA, CoMSIA and molecular docking studies have been carried out for a set of 42 dihydroalkoxybenzyloxopyrimidine (DABO) derivatives for which anti-HIV activity values are available. In 3D-QSAR studies-comparative molecular field analysis (CoMFA) as well as comparative molecular similarity indices analysis (CoMSIA) have been performed. Both the QSAR model nicely explains the inhibitory activities of DABO derivatives as well as provides molecular level insights revealing which regions in 3D space around the molecules are more important for their anti HIVactivities. These models have a quite high square correlation coefficient (r2 = 0.817 for CoMFA and r2 = 0.943 for CoMSIA). A docking study of the highest active molecule into the binding site of the protein HIV-1 RT (PDB ID-1RT1) shows that hydrogen bonding between pyrimidine moiety of the ligand and the Lysine-101 moiety along with Valine-106 moiety of the HIV protein play most important role for stabilizing the ligand in the binding pocket of the protein.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"2014 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76750018","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 : 2020-01-01DOI: 10.14233/ajomc.2020.ajomc-p272
G. Aruna, Ravindra G. Kulkarni, Baswaraj Machaa, M. Jojula, S. Gunda, G. Achaiah
Substituted 2-(2-(4-aryloxybenzylidene)hydrazinyl)benzothiazole/benzoxazoles series were designed through molecular hybridization and synthesized in condensation reaction of hydrazinylbenzothiazole/ benzoxazole with substituted aryloxy benzaldehydes. All the synthesized compounds were assigned structure based on spectral data and were evaluated for antimycobacterial activity. Among both benzothiazole and benzoxazole derivatives, the compounds 8f and 9e were found to show most potent antitubercular activity with MIC value of 0.89 and 0.92 μM which are on a par with those of standard antitubercular drugs. In order to know the binding interactions of all the compounds were docked within the mycobacterial pantothenate synthetase, which showed interactions with Asp88, Arg200, Ser196, Asn199, Met 195 and Lys 160 of pantothenate synthetase.
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