scholarly journals Synthesis, in silico Studies, and Anticonvulsant Activity of 1,3,4-Oxadiazole Derivatives

2021 ◽  
Vol 18 (23) ◽  
pp. 701
Author(s):  
Banylla Felicity Dkhar Gatphoh ◽  
Natasha Naval Aggarwal ◽  
Merugumolu Vijay Kumar ◽  
Bistuvalli Chandrashekharappa Revanasiddappa
Keyword(s):  
Ammonium Nitrate ◽  
In Silico ◽  
Anticonvulsant Activity ◽  
In Silico Analysis ◽  
Aromatic Aldehydes ◽  
Maximal Electroshock ◽  
Oxadiazole Derivatives ◽  
New Compounds ◽  
Silico Analysis

The title compounds 1,3,4-oxadiazole derivatives (C1-5) were synthesized by the cyclization of 4-hydroxy benzhydrazide (1) with various substituted aromatic aldehydes (2) in the presence of ceric ammonium nitrate. The structures of the newly synthesized compounds were established based on FT-IR, 1H-NMR, and Mass spectral data. In silico analysis was carried out using the Schrodinger 2018-3 suite device Maestro and docked to the binding site of the Human GABAA receptor (PDB ID:4COF). The toxicity of the compounds was predicted using the LAZAR (Lazy structure-activity relationship) program. The invivo anticonvulsant study was performed by means of a maximal electroshock test and pentylenetetrazole (PTZ)-induced seizures. Compounds C4&C5 showed the highest docking score of −5.676 and −5.277, respectively, and compounds C4&C5 showed the most increased in vivo anticonvulsant activity when compared with the reference drugs in both the PTZ and MES test methods. HIGHLIGHTS A new series of 1,3,4-oxadiazoles (C1-C5) were synthesized by reacting aromatic aldehydes and 4-hydroxy benzhydrazide using cerric ammonium nitrate as (CAT) catalyst and characterized by spectral data All the new compounds were subjected for In-silico analysis and docked to Human GABAA receptor (PDB ID:4COF) In-vivo anticonvulsant activity was carried out for all the new compounds by using maximal electroshock (MES) and pentylenetetrazole (PTZ) models Some of the tested compounds C4&C5 displayed promising anticonvulsant activity GRAPHICAL ABSTRACT

SYNTHESIS, IN SILICO ANALYSIS AND ANTICONVULSANT ACTIVITY OF NOVEL PYRIMIDINE DERIVATIVES

INDIAN DRUGS ◽  
2021 ◽  
Vol 58 (05) ◽  
pp. 21-29
Author(s):  
Natasha N. Aggarwal ◽  
B. C. Revanasiddappa ◽  
Banylla Felicity ◽  
Vijay Kumar ◽  
Hemanth Kumar ◽  
...  
Keyword(s):  
In Silico ◽  
Anticonvulsant Activity ◽  
In Silico Analysis ◽  
Aromatic Aldehydes ◽  
Pyrimidine Derivatives ◽  
Mass Spectral ◽  
Seizure Models ◽  
Guanidine Carbonate ◽  
Silico Analysis

In this present study, a novel series of chalcones (C1-10) were synthesized by reacting 4-nitro acetophenone and various substituted aromatic aldehydes in an alcohol medium. The title compounds, pyrimidine derivatives (PD1-10), were obtained by the cyclization of chalcones (C1-10) with guanidine carbonate in an alcoholic medium. Each of the newly synthesized compounds was structurally assigned in accordance with FT-IR, 1 H-NMR and mass spectral data. All the synthesized compounds were subjected to in silico analysis among which, some of the synthesized compounds were chosen and evaluated for in vivo anticonvulsant study by employing PTZ-induced seizure and MES seizure models. Compounds PD2 and PD7 demonstrated significant anticonvulsant activity when compared to the standard.

Investigation of indole functionalized pyrazoles and oxadiazoles as anti-inflammatory agents: synthesis, in-vivo, in-vitro and in-silico analysis

2021 ◽  
pp. 105068
Author(s):  
Devendra Kumar ◽  
Ravi Ranjan Kumar ◽  
Shelly Pathania ◽  
Pankaj Kumar Singh ◽  
Sourav Kalra ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Anti Inflammatory ◽  
Silico Analysis

In-Silico Analysis to Identify Potential Inhibitors Against the Protein NSP12 of SARS-CoV-2

2021 ◽  
Vol 6 (3) ◽  
pp. 48-60
Author(s):  
Hima Vyshnavi ◽  
Gayathri S. S. ◽  
Shahanas Naisam ◽  
Suvanish Kumar ◽  
Nidhin Sreekumar
Keyword(s):  
In Silico ◽  
Interaction Analysis ◽  
In Silico Analysis ◽  
Drug Efficacy ◽  
Drug Candidate ◽  
In Vivo Analysis ◽  
The Stability ◽  
Potential Inhibitors ◽  
Silico Analysis

In this pandemic condition, a drug candidate which is effective against COVID-19 is very much desired. This study initiates an in silico analysis to screen small molecules such as phytochemicals, drug metabolites, and natural metabolites against Nsp12 (a catalytic unit for RNA transcription and replication). Molecular interaction analysis of 6M71 was carried out against 2,860 ligands using Schrodinger Glide software. After docking analysis, the top 10 molecules (Glide score) were subjected to MD simulation for validating the stability. It resulted in top 10 compounds with high binding affinities with the target molecule NSP 12. Out of these, top 3 compounds including PSID_08_LIG3 (HMDB0133544), PSID_08_LIG4 (HMDB0132898), and PSID_08_LIG9 (HMDB0128199) show better Glide scores, better H-bond interaction, better MMGBSA value and stability on dynamic simulation after analysis of the results. The suggested ligands can be postulated as effective antiviral drugs against COVID-19. Further in vivo analysis is needed for validating the drug efficacy.

An in vivo and in silico analysis of novel variation in TMBIM6 gene affecting cardiopulmonary traits of Indian goats

2020 ◽  
Vol 88 ◽  
pp. 102491
Author(s):  
Lipi Lekha Swain ◽  
Chinmoy Mishra ◽  
Siddhant Sekhar Sahoo ◽  
Gangadhar Nayak ◽  
Sukanta Kumar Pradhan ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Silico Analysis ◽  
Novel Variation

scholarly journals Predicting In Vivo Responses to Biomaterials via Combined In Vitro and In Silico Analysis

2015 ◽  
Vol 21 (2) ◽  
pp. 148-159 ◽  
Author(s):  
Matthew T. Wolf ◽  
Yoram Vodovotz ◽  
Stephen Tottey ◽  
Bryan N. Brown ◽  
Stephen F. Badylak
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Silico Analysis

scholarly journals In vivo and in silico analysis of PCNA ubiquitylation in the activation of the Post Replication Repair pathway in S. cerevisiae

2013 ◽  
Vol 7 (1) ◽  
pp. 24 ◽  
Author(s):  
Flavio Amara ◽  
Riccardo Colombo ◽  
Paolo Cazzaniga ◽  
Dario Pescini ◽  
Attila Csikász-Nagy ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Repair Pathway ◽  
Post Replication Repair ◽  
Silico Analysis

scholarly journals A model of stem cell population dynamics: in silico analysis and in vivo validation

2012 ◽  
Vol 125 (1) ◽  
pp. e1-e1 ◽  
Author(s):  
Y. Setty ◽  
D. Dalfo ◽  
D. Z. Korta ◽  
E. J. A. Hubbard ◽  
H. Kugler
Keyword(s):  
Population Dynamics ◽  
Stem Cell ◽  
Cell Population ◽  
In Silico ◽  
In Silico Analysis ◽  
Stem Cell Population ◽  
Cell Population Dynamics ◽  
Silico Analysis ◽  
In Vivo Validation

scholarly journals Analysis of Expression Profile of Mammalian Cell Entry (mce) Operons of Mycobacterium tuberculosis

2003 ◽  
Vol 71 (10) ◽  
pp. 6083-6087 ◽  
Author(s):  
Ashwani Kumar ◽  
Mridula Bose ◽  
Vani Brahmachari
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Expression Profile ◽  
In Silico ◽  
Infected Animal ◽  
In Silico Analysis ◽  
Cell Entry ◽  
Animal Tissues ◽  
Mce Operons ◽  
Silico Analysis

ABSTRACT The sequencing of the complete genome of M. tuberculosis H37Rv has resulted in the recognition of four mce operons in its genome by in silico analysis. In an attempt to understand the significance of the redundancy of mce operons, we analyzed the expression profile of mce operons after different periods of growth in culture as well as during in vivo infection. Our results strongly suggest that mce1 is expressed as a polycistronic message. In culture from day 8 to day 12, expression of only mce1 was observed, but as the cultures progress towards stationary phase the expression profile of mce operons was altered; the transcripts of the mce1 operon were barely detected while those of the mce4 operon were prominent. In an analysis of the expression of mce operons in tubercle material collected from infected animal tissues, we detected the expression of mce1, -3 and -4. Our results imply that mce operons other than mce1 are also expressed during infection and that it is necessary to examine their role in pathogenesis.

scholarly journals Short COI markers for freshwater macroinvertebrate metabarcoding

2017 ◽  
Author(s):  
Ecaterina Edith Vamos ◽  
Vasco Elbrecht ◽  
Florian Leese
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Degraded Dna ◽  
Macroinvertebrate Communities ◽  
Universal Primer ◽  
Primer Sets ◽  
Clear Differentiation ◽  
Silico Analysis ◽  
Mock Communities

Species diversity of metazoan bulk samples can be rapidly assessed using Cytochrome c oxidase I (COI) metabarcoding. However, in cases where only degraded DNA is available, e.g. from poorly conserved museum specimens, eDNA filtered from water or gut content analyses, universal primer sets that amplify only a short COI fragment are advantageous. Using PrimerMiner, we optimised two universal primer sets targeting freshwater macroinvertebrates based on NCBI and BOLD reference sequences. The fwh1 and fwh2 primer sets targeting a 178 and 205 bp region were tested in vivo by sequencing previously used freshwater macroinvertebrate mock communities of known composition and three monitoring samples from Romanian streams. They were further evaluated in silico for their suitability to amplify other insect groups. The fwh1 primer sets showed the most consistent amplification in silico and in vivo , detecting 92% of the taxa present in the mock communities, and allowing clear differentiation between the three macroinvertebrate communities from the Romanian streams. In silico analysis indicates that the short primers are likely to perform well even for non-freshwater insects. Comparing the performance of the new fwh1 primer sets to a highly degenerate primer set targeting a longer fragment (BF2/BR2) revealed that efficiency is slightly lower for the new primer set. Nevertheless, the shorter new primer pairs might be useful for studies that have to rely on degraded or poorly conserved DNA and thus be of importance for biomonitoring, conservation biological or molecular ecological studies. Furthermore, our study highlights the need for in silico evaluation of primer sets in order to detect design errors in primers (fwhR2) and find optimal universal primer sets for the target taxa of interest.

SYNTHESIS AND ANTICONVULSANT ACTIVITY OF NOVEL 1,3,4-OXADIAZOLE DERIVATIVES

INDIAN DRUGS ◽  
2021 ◽  
Vol 57 (11) ◽  
pp. 40-44
Author(s):  
.Aishwarya T.C ◽  
◽  
James Jainey ◽  
Vijay Kumar M. ◽  
B.C. Revanasiddappa
Keyword(s):  
Spectral Data ◽  
Anticonvulsant Activity ◽  
Aromatic Aldehydes ◽  
Oxidative Cyclization ◽  
Mercuric Oxide ◽  
Mass Spectral Data ◽  
Mass Spectral ◽  
H Nmr ◽  
Oxadiazole Derivatives

2 Oxo-2h-chromene-3-carbohydrazide (1) reacts with various aromatic aldehydes to give corresponding 2-oxo-2h-chromene-3-carbohydrazide arylidene hydrazides (SB1-8). Oxidative cyclization of (SB1-8) with mercuric oxide and iodine in DMF medium furnishes the title compounds 3-(5-aryl-1,3,4-oxadiazol2-yl)-2h-chromen-2-ones (2a-h). All the synthesized compounds were assigned structures on the basis of IR, 1 H-NMR and Mass spectral data. Some of the selected compounds were evaluated for In vivo anticonvulsant activity by MES and PTZ models.

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