Master's Dissertations

Permanent URI for this collectionhttps://kr.cup.edu.in/handle/32116/156

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Subject: search.filters.subject.In-silico

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Now showing 1 - 4 of 4
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    In vitro and In silico study of Essential oil Components from Eucalyptus tereticornis as Antibacterial agents
    (Central University of Punjab, 2018) Sharma, Anupama; Jaitak,Vikas
    Many essential oils are known for their antimicrobial activity and the main target is bacterial cell membrane which is important for bacterial viability and hence the study was done to find the target and effective binding of the components of the Eucalyptus tereticornis essential oil and comparison with the standard drug used for in vitro and in silico studies, A/S combination. In vitro and In silico studies has shown the potential of Eucalyptus tereticornis essential oil in modulating antibacterial resistance and its potential as an antibacterial agent at a conc. of 10µl that was comparable with the standard and also at 50 µl, the zone of inhibition was found to be equivalent to that of standard combinational drug of A/S (10:10) mcg. The In silico studies further confirms its potential to combat antibacterial resistance as the docking results has shown the effective binding of the components of essential oil than the standard in the order ?-Terpinyl acetate (-2.754)> 8-epi-gama-eudermol> beta-eudesmol> L-alpha-Terpineol against PBP3 in comparison with the standard (-0.766). Docking simulation also suggests the effective binding of essential oil components with the beta lactamases as (-2.348) for Salbactam in comparison with (-3.671) Cis-p-mentha-1(7),8-dien-2-ol and also ADME/T studies has shown their ability to partition the bacterial cell membrane with logPo/w for the components for Aromadendrene (5.176), beta-myrcene (4.592). Along with 100% oral 6 absorption and the absorption through gut blood barrier QPPCaco found to be more than 500 for every component of the essential oil, and brain blood barrier that was found to be in range of 0.095 for alpha-terpinylacetate and 1.047 for Aromadendrene.
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    Integrated in-vitro antioxidant and in-silico anti-apoptotic study of essential oil components of aconitum heterophyllum wall
    (Central University of Punjab, 2013) Bhall, Yashika; Jaitak, Vikas
    Aconitum heterophyllum Wall. is consumed for its promising medicinal properties in several parts of the world. Present study consists of hydrodistillation, antioxidant potential and in-silico antiapoptotic study of A. heterophyllum oil. Antioxidant activities were evaluated by in-vitro assays namely DPPH, Superoxide anion scavenging and CUPRAC. It was found that the anti-oxidative effect of A. heterophyllum oil was dose dependent up to 200 g/ml. For studying the apoptotic nature of the volatile constituents, in silico studies were carried out using BCL-2 anti-apoptotic receptors (BCL-2, BCL-XL, MCL-1). To understand the cascade of mechanisms leading to apoptosis, NF-?B was also considered. From the comparative study of the constituents with that of the standard inhibitor it has been observed that the constituents show favorable binding affinity for the receptors as in the case of BCL-2 receptor, ?--longipinene has a dock score of -4.26 kcal/mol as comparable to that of standard inhibitor ABT 263 (-4.67 kcal/mol); BCL-XL receptor, neryl acetate has a dock score of -4.05 kcal/mol as compared to ABT 737 (standard inhibitor) which was -9.47 kcal/mol. Best results were observed in the case of NF-?B with ?-fenchol, having the dock score of -4.36 kcal/ mol which shows higher binding affinity of the ?-fenchol molecule for the receptor site as compared to the selective inhibitors parthenolide whose dock score was -3.04 kcal/ mol. In summary, based on our in silico and in vitro results, it can be postulated that essential oil of A.heterophyllum could be used as functional antiapoptotic inhibitor and as natural antioxidant.
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    Phytochemical investigation in vitro anti-mutagenic activity of potentilla fulgens lodd and silico study of flavonoids with CDK-2,CDK-6 receptors
    (Central University of Punjab, 2013) Monga, Prakriti; Jaitak, Vikas
    Plants have been used for thousand years in the treatment of various diseases. Plant secondary metabolites have proved to be an excellent source of new medicinal compounds. They offer protection against variety of chronic diseases including diabetes, cardiovascular diseases, obesity and cancer. Mutation is an important factor that is linked to carcinogenesis. It has been found that occurrence of cancer can be reduced by decreasing the incidence or rate of mutation. Plants are promising source of antimutagens agents which are present in them as secondary metabolites such as flavonoids, alkaloids, terpenoids, glycosides etc. Potentilla fulgens is an important medicinal plant of higher Himalayas that is known globally for its therapeutic importance. A number of antioxidant constituents have been reported from the plant which mainly consists of polyphenolic compounds. It has been observed that diet rich in polyphenolic compounds such as flavonoids can reduce the risk of cancer. P.fulgens reported to have polyphenolic compounds such as flavonoids which are potent bioactive molecules that possess anticarcinogenic effects as they can interfere with initiation, development and progression of cancer by the modulation of cell cycle, apoptosis, and angiogenesis. Anti-mutagenic activity on different fractions of P.fulgens was carried out, which indicates that n-butanol and water fractions of the plant are strongly anti-mutagenic. Inhibitory activity for n-butanol fraction was 60.4% and 35.4% in co-incubation and pre-incubation respectively in TA 98 tester strains while 55.6% and 62.0% inhibition was observed in TA100 tester strains respectively for co and pre-incubation. For water fraction 56.6% and 60.7% inhibitory activity in co-incubation and pre-incubation mode of treatment respectively against TA98 strain and 34.5% and 50.6% inhibition in TA100 strain for co-incubation and pre-incubation treatment respectively. Results specify the importance of P.fulgens as a new source of anti-mutagenic agents. Isolation of molecules from ethyl acetate and n-butanol v fractions led to the characterisation of one molecule namely catechin out of total six isolated molecules. In-silico study of various reported flavonoids were performed on CDK-2, CDK-6 as these receptors are linked to cell cycle and mutation in cell cycle may lead to cancer. In-silico study indicates that natural as well as synthetic flavonoid molecules can be considered as a treatment for cancer by inhibiting CDK-2 and CDK-6 receptors.
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    Phytochemical investigation and biological evaluation of secondary metabolites from asparagus racemosus l through in-vitro and in-silico approach
    (Central University of Punjab, 2013) Singla, Ramit; Jaitak, Vikas
    Nature has been a source of medicinal products for millennia, and with many useful drugs developed from different natural resources, with majority of drugs are from plant origin. Asparagus racemosus belonging to family liliaceae, is one such important medicinal plant. This plant species is used traditionally in India and other parts of the world in epilepsy, Vaat disorders, brain tonic, hypertension, hepatoprotection, immunostimulant and antiabortifacient. In this context, the aim of the present study was to explore the roots of A.racemosus in terms of its medicinal values for instances antimutagenic, and advanced glycation end-product inhibitor. Antimutagenic activity of different extracts were evaluated using Ames test. A. racemosus methanolic extract (RME) and aqueous extract (RAE) have been found to have effective in the inhibition mutation induced by NPD and sodium azide. Among the two extracts, RAE and RME showed maximum inhibition of 49.2%, and 40.63% in Co-incubation mode respectively. The inhibition of BSA-glucose for the determination of antiglycation activity showed that the inhibition varied significantly among different extracts of A. racemosus. The highest inhibition measured by BSA-glucose was observed for (Ethyl acetate extract) REE (IC50 37.56 ± 1.65 ?g/mL) followed by (methanolic extract) RME (IC50 51.32 ± 1.48 ?g/mL). Isolation of molecules from methanol extract led to the characterisation of one molecule v namely nyasol out of total seven isolated molecules. The molecular docking study of isolated molecule Nyasol displayed strong binding affinity with estrogen receptor ? and estrogen receptor ?, indicating that Nyasol is beneficial in hormone responsive breast cancer. Moreover, in-silico study of already reported phytoestrogens from A.racemosus was also carried out using Glide docking to investigate interaction pattern with Human placental estrone sulphatases (1P49), human 17?-hydroxysteroid-dehydrogenase type 1 (1FDS), human glucose 6-phosphate dehydrogenase (2BH9) and tubulin protein receptors. The top docking score was obtained for rutin (estrogen receptor ?), 3,6,4'-trimethoxy-7-O-?-D-glucopyranosyl [1?4]-O-?-D-xylopyranoside glucopyranpsyl (HSP90), 8-Methoxy-5,6,4-trihydroxyisoflavone-7-O-?-D-glucopyranoside (human placental estrone sulphatase), Shatavarin X (17?-hydroxydehydrogenase`), Racemoside A (Glucose-6-phosphate dehydrogenase), Immunoside (Colchicine binding site of tubulin). The results indicated that phytoestrogens are likely potential candidate for controlling tumor progression with a special emphasis in breast cancer progression.