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  1. Article ; Online: Probing the effects of streptomycin on Brassica napus germination and assessing its molecular interactions using extensive molecular dynamics (MD) simulations

    Rohit Patel / Karan Prajapati / Dweipayan Goswami / Meenu Saraf

    Scientific Reports, Vol 13, Iss 1, Pp 1-

    2023  Volume 21

    Abstract: Abstract Antibiotics are chemical compounds that are used to treat and prevent disease in humans and animals. They have been used in animal feed for over 60 years and are widely used in industrial farming. Antibiotics can have negative environmental ... ...

    Abstract Abstract Antibiotics are chemical compounds that are used to treat and prevent disease in humans and animals. They have been used in animal feed for over 60 years and are widely used in industrial farming. Antibiotics can have negative environmental impacts, including the potential to contribute to the development of antibiotic-resistant organisms. They can enter the environment through various pathways, including the manufacturing process, the direct application of antibiotic-laden manure to fields, and through grazing animals. Antibiotics that are given to animals can be excreted from where they can enter soil and groundwater which enable their entry in plants. Streptomycin is an antibiotic that is used against a range of gram-positive and gram-negative bacteria, but its use has led to the development of antibiotic resistance in some pathogens. It has also been shown to have negative impacts on a range of plant species, including tobacco, tomato, and wheat. Although, the major effect of streptomycin on plant physiology have been studied, the molecular mechanisms at play are barely understood in plant body. In current study, we examined the impact of streptomycin on germination of Brassica napus and then using docking, MM-GBBSA and MD simulations identified key proteins that interact with streptomycin by performing rigorous computational screening of 106 different proteins. Our finding suggest that streptomycin might be interacting with acyl-CoA oxidases, protochlorophyllide reductase B and leucoanthocyanidin dioxygenase based on simulation and docking analysis.
    Keywords Medicine ; R ; Science ; Q
    Subject code 580
    Language English
    Publishing date 2023-11-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations

    Vamangi Pandya / Priyashi Rao / Jignesh Prajapati / Rakesh M. Rawal / Dweipayan Goswami

    Scientific Reports, Vol 14, Iss 1, Pp 1-

    2024  Volume 25

    Abstract: Abstract Glycogen synthase kinase-3β (GSK3β) is a pivotal protein kinase implicated in a spectrum of debilitating diseases, encompassing cancer, diabetes, and neurodegenerative disorders. While the therapeutic potential of GSK3β inhibition is widely ... ...

    Abstract Abstract Glycogen synthase kinase-3β (GSK3β) is a pivotal protein kinase implicated in a spectrum of debilitating diseases, encompassing cancer, diabetes, and neurodegenerative disorders. While the therapeutic potential of GSK3β inhibition is widely recognized, there remains an unmet need for a rigorous, systematic analysis probing the theoretical inhibition dynamics of a comprehensive library of indirubin derivatives against GSK3β using advanced computational methodologies. Addressing this gap, this study embarked on an ambitious endeavor, leveraging indirubin—a renowned scaffold—as a template to curate a vast library of 1000 indirubin derivatives from PubChem. These were enriched with varied substitutions and modifications, identified via a structure similarity search with a Tanimoto similarity threshold of 85%. Harnessing a robust virtual screening workflow, we meticulously identified the top 10 contenders based on XP docking scores. Delving deeper, we gauged the binding free energy differentials (ΔGBind) of these hits, spotlighting the top three compounds that showcased unparalleled binding prowess. A comparative pharmacophore feature mapping with the reference inhibitor OH8, co-crystallized with GSK3β (PDB ID: 6Y9R), was undertaken. The binding dynamics of these elite compounds were further corroborated with 100 ns molecular dynamics simulations, underlining their stable and potent interactions with GSK3β. Remarkably, our findings unveil that these indirubin derivatives not only match but, in certain scenarios, surpass the binding affinity and specificity of OH8. By bridging this research chasm, our study amplifies the therapeutic promise of indirubin derivatives, positioning them as frontrunners in the quest for groundbreaking GSK3β inhibitors, potentially revolutionizing treatments for a myriad of ailments.
    Keywords Medicine ; R ; Science ; Q
    Subject code 540
    Language English
    Publishing date 2024-01-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor

    Priyashi Rao / Dweipayan Goswami / Rakesh M Rawal

    PLoS ONE, Vol 17, Iss 5, p e

    A holistic molecular interplay assessment.

    2022  Volume 0269036

    Abstract: Since its origin, the emergence of vector-borne infections has taken a toll on incalculable human lives. The use of chemical insecticides is one of the early known methods of vector control and although their use is still a prevalent way to combat insect ...

    Abstract Since its origin, the emergence of vector-borne infections has taken a toll on incalculable human lives. The use of chemical insecticides is one of the early known methods of vector control and although their use is still a prevalent way to combat insect population sadly the perils of insects related transmission still persists. Most commonly, the existing insecticides face the wrath of getting resisted repeatedly, paying way to develop resilient, efficient, and cost-effective natural insecticides. In this study, computational screening was performed using homology modelling, E-pharmacophore feature mapping, molecular docking, Density Function Theory (DFT) assessment, Molecular mechanics generalized Born surface area (MM-GBSA) based binding free energy calculations and Molecular Dynamics (MD) simulation to identify a potential lead phytochemical out of a manually curated library from published literature. The protein target used under this study is insect Butyrylcholine esterase (BChE). Additionally, in vitro insect (Aedes aegypti) BChE inhibition assay was also performed with the top phytochemical identified from in silico assessments. Our research highlights that curcumin leads to inhibition of enzyme BChE of Ae. aegypti. The identified mode of action of curcumin as an insect BChE inhibitor indicates the possibility of its use as an environment friendly and natural futuristic insecticide.
    Keywords Medicine ; R ; Science ; Q
    Subject code 541
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher Public Library of Science (PLoS)
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor

    Priyashi Rao / Dweipayan Goswami / Rakesh M. Rawal

    Scientific Reports, Vol 11, Iss 1, Pp 1-

    2021  Volume 18

    Abstract: Abstract Emergence of vector borne diseases has continued to take toll on millions of lives since its inception. The use of insecticides began as vector control strategy in the early 1900’s but the menace of insects is still prevalent. Additionally, the ... ...

    Abstract Abstract Emergence of vector borne diseases has continued to take toll on millions of lives since its inception. The use of insecticides began as vector control strategy in the early 1900’s but the menace of insects is still prevalent. Additionally, the inadequate use of organophosphates and carbamates which target acetylcholine esterase (AChE), are known to develop resistance amongst vectors of transmission and are toxic to humans. In this study, extensive computational screening was performed using homology modelling, molecular docking, molecular dynamics (MD) simulation and free energy change calculation, which highlighted curcumin as a lead molecule out of ~ 1700 phytochemicals against Culex pipiens AChE. In vivo larvicidal activity was carried out along with in vivo and in vitro AChE inhibition assay to determine the biochemical efficacy of curcumin. Our study reveals that curcumin induces mortality in Cx. pipiens at an early stage of its life cycle by AChE inhibition. This also underlines the use of curcumin as a coming-age natural product insecticide.
    Keywords Medicine ; R ; Science ; Q
    Language English
    Publishing date 2021-09-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Exemplifying an archetypal thorium-EPS complexation by novel thoriotolerant Providencia thoriotolerans AM3

    Arpit Shukla / Paritosh Parmar / Dweipayan Goswami / Baldev Patel / Meenu Saraf

    Scientific Reports, Vol 11, Iss 1, Pp 1-

    2021  Volume 15

    Abstract: Abstract It is the acquisition of unique traits that adds to the enigma of microbial capabilities to carry out extraordinary processes. One such ecosystem is the soil exposed to radionuclides, in the vicinity of atomic power stations. With the aim to ... ...

    Abstract Abstract It is the acquisition of unique traits that adds to the enigma of microbial capabilities to carry out extraordinary processes. One such ecosystem is the soil exposed to radionuclides, in the vicinity of atomic power stations. With the aim to study thorium (Th) tolerance in the indigenous bacteria of such soil, the bacteria were isolated and screened for maximum thorium tolerance. Out of all, only one strain AM3, found to tolerate extraordinary levels of Th (1500 mg L−1), was identified to be belonging to genus Providencia and showed maximum genetic similarity with the type strain P. vermicola OP1T. This is the first report suggesting any bacteria to tolerate such high Th and we propose to term such microbes as ‘thoriotolerant’. The medium composition for cultivating AM3 was optimized using response surface methodology (RSM) which also led to an improvement in its Th-tolerance capabilities by 23%. AM3 was found to be a good producer of EPS and hence one component study was also employed for its optimization. Moreover, the EPS produced by the strain showed interaction with Th, which was deduced by Fourier Transform Infrared (FTIR) spectroscopy.
    Keywords Medicine ; R ; Science ; Q
    Subject code 540
    Language English
    Publishing date 2021-02-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Characterizing and demonstrating the role of Klebsiella SSN1 exopolysaccharide in osmotic stress tolerance using neutron radiography

    Sheetal Sharma / Tushar Roy / Yogesh Kashyap / Martin Buck / Jorg Schumacher / Dweipayan Goswami / Shraddha Gang / Meenu Saraf

    Scientific Reports, Vol 13, Iss 1, Pp 1-

    2023  Volume 14

    Abstract: Abstract Exopolysaccharides (EPS) are organic macromolecules naturally secreted by many microorganisms. EPS is increasingly used for agriculture and industrial purposes. This study focuses on isolate Klebsiella pneumonia SSN1, Klebsiella quasipeumonniae ... ...

    Abstract Abstract Exopolysaccharides (EPS) are organic macromolecules naturally secreted by many microorganisms. EPS is increasingly used for agriculture and industrial purposes. This study focuses on isolate Klebsiella pneumonia SSN1, Klebsiella quasipeumonniae SGM81 isolated from rhizosphere to explore its water retention efficiency under drought conditions. Neutron Radiography was used to visualise water distribution in the sand under normal and drought conditions in the presence and absence of EPS producing bacteria. The EPS production was studied by applying Box Behnken design (BBD) under drought stress which was artificially induced by using polyethene glycol 6000 under osmotic stress condition 3.65% w/v of EPS dry weight was obtained. The relative water content (RWC) is used to calculate the amount of water present in the sand and was further studied by Neutron Radiography imaging with appropriate controls. FTIR and HPLC were also carried out for the characterisation of the extracted EPS. The sand experiments revealed that after 24 h of evaporation, the highest RWC was maintained by SSN1 at 29.7% compared to SGM81 (19.06%). SSN1 was found to release L-arabinose as the main sugar of its EPS under drought stress conditions by HPLC method. The FTIR data indicated the presence of β-glucans and polysaccharide α-pyranose between wavenumber 700 cm−1–1500 cm−1 and 1017 cm−1–1200 cm−1 respectively. The HPLC characterization of extracted EPS from osmotic stressed cells (run 3) displayed a peak designated to L-arabinose at 10.3 retention time (RT) for 132.4 mM concentration. While from run 5 with the controlled condition indicated the presence of L-rhamnose at 7.3 RT for 87 mM concentration. Neutron radiography enables the visualisation of water distribution in the sand as well as water transport in root-soil systems in situ. SSN1 has elicited EPS production in drought conditions with a low level of nitrogen and carbon.
    Keywords Medicine ; R ; Science ; Q
    Subject code 500
    Language English
    Publishing date 2023-06-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article ; Online: Exemplifying the next generation of antibiotic susceptibility intensifiers of phytochemicals by LasR-mediated quorum sensing inhibition

    Arpit Shukla / Gaurav Shukla / Paritosh Parmar / Baldev Patel / Dweipayan Goswami / Meenu Saraf

    Scientific Reports, Vol 11, Iss 1, Pp 1-

    2021  Volume 23

    Abstract: Abstract There persists a constant threat from multidrug resistance being acquired by all human pathogens that challenges the well-being of humans. This phenomenon is predominantly led by Pseudomonas aeruginosa which is already resistant to the current ... ...

    Abstract Abstract There persists a constant threat from multidrug resistance being acquired by all human pathogens that challenges the well-being of humans. This phenomenon is predominantly led by Pseudomonas aeruginosa which is already resistant to the current generations of antibiotic by altering its metabolic pathways to survive. Specifically for this microbe the phenomenon of quorum sensing (QS) plays a crucial role in acquiring virulence and pathogenicity. QS is simply the cross talk between the bacterial community driven by signals that bind to receptors, enabling the entire bacterial microcosm to function as a single unit which has led to control P. aeruginosa cumbersome even in presence of antibiotics. Inhibition of QS can, therefore, be of a significant importance to curb such virulent and pathogenic strains of P. aeruginosa. Natural compounds are well known for their antimicrobial properties, of which, information on their mode of action is scarce. There can be many antimicrobial phytochemicals that act by hindering QS-pathways. The rationale of the current study is to identify such natural compounds that can inhibit QS in P. aeruginosa driven by LasR, PhzR, and RhlR dependent pathways. To achieve this rationale, in silico studies were first performed to identify such natural compounds which were then validated by in vitro experiments. Gingerol and Curcumin were identified as QS-antagonists (QSA) which could further suppress the production of biofilm, EPS, pyocyanin, and rhamnolipid along with improving the susceptibility to antibiotics.
    Keywords Medicine ; R ; Science ; Q
    Language English
    Publishing date 2021-11-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: IDIOSYNCRASY OF LOCAL FUNGAL ISOLATE HYPOCREA RUFA STRAIN P2

    Parth Thakor / Dweipayan Goswami / Janki Thakker / Pinakin Dhandhukia

    Journal of Microbiology, Biotechnology and Food Sciences, Vol 2016, Iss vol. 5, Pp 593-

    PLANT GROWTH PROMOTION AND MYCOPARASITISM

    2016  Volume 598

    Abstract: Trichoderma viride an anamorph of Hypocrea rufa, is a known bio-control agent against various fungal phytopathogens. In the present study, H. rufa strain P2 was tested for plant growth promoting (PGP) traits and antifungal activity against Fusarium ... ...

    Abstract Trichoderma viride an anamorph of Hypocrea rufa, is a known bio-control agent against various fungal phytopathogens. In the present study, H. rufa strain P2 was tested for plant growth promoting (PGP) traits and antifungal activity against Fusarium oxysporum, Alternaria alternata, Aspergillus niger, Sclerotium rolfsii. In-vitro assessment of H. rufa strain P2 showed maximum IAA production of 68 µg ml-1, solubilised tri-calcium phosphate up to 72 µg ml-1 and showed production of chitinase enzyme 120 U ml-1. In order to determine in-vivo plant growth promotion, talc based formulation of H. rufa strain P2 was prepared and tested on Arachis hypogaea L. using seed and soil application. After 15 days, treated plants showed six-fold increases in the fresh and dry root mass whereas, fresh and dry shoot mass was increased up to two folds. The result indicates the local isolate H. rufa strain P2 can be categorized as phyto-friendly fungi which can be used as both, bio-control agent as well as phyto-augmenting bio-fertilizer.
    Keywords Hypocrea rufa strain P2 ; Plant Growth Promoting Fungi (PGPF) ; Chitinase ; talc based bio-formulation ; Peanut (Arachis hypogaea L.) ; Biotechnology ; TP248.13-248.65 ; Chemical technology ; TP1-1185 ; Technology ; T ; Nutrition. Foods and food supply ; TX341-641 ; Home economics ; TX1-1110 ; Microbiology ; QR1-502 ; Science ; Q
    Subject code 580
    Language English
    Publishing date 2016-06-01T00:00:00Z
    Publisher Slovak University of Agriculture
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: Portraying mechanics of plant growth promoting rhizobacteria (PGPR)

    Dweipayan Goswami / Janki N. Thakker / Pinakin C. Dhandhukia

    Cogent Food & Agriculture, Vol 2, Iss

    A review

    2016  Volume 1

    Abstract: Population growth and increase in food requirement is the global problem. It is inevitable to introduce new practices that help to increase agricultural productivity. Use of plant growth promoting rhizobacteria (PGPR) has shown potentials to be a ... ...

    Abstract Population growth and increase in food requirement is the global problem. It is inevitable to introduce new practices that help to increase agricultural productivity. Use of plant growth promoting rhizobacteria (PGPR) has shown potentials to be a promising technique in the practice of sustainable agriculture. A group of natural soil microbial flora acquire dwelling in the rhizosphere and on the surface of the plant roots which impose beneficial effect on the overall well-being of the plant are categorized as PGPR. Researchers are actively involved in understanding plant growth promoting mechanics employed by PGPR. Broadly, these are divided into direct and indirect mechanics. Any mechanism that directly enhances plant growth either by providing nutrients or by producing growth regulators are portrayed as direct mechanics. Whereas, any mechanisms that protects plant from acquiring infections (biotic stress) or helps plant to grow healthily under environmental stresses (abiotic stress) are considered indirect mechanics. This review is focused to describe cogent mechanics employed by PGPR that assists plant to sustain healthy growth. Also, we emphasized on the PGPR-based products which have been commercially developed exploiting these mechanics of PGPR.
    Keywords plant growth-promoting rhizobacteria (pgpr) ; indole acetic acid (iaa) ; phosphate solubilization ; siderophore production ; antibiotic production ; induced systematic resistance (isr) ; acc deaminase ; Agriculture ; S ; Food processing and manufacture ; TP368-456
    Subject code 580
    Language English
    Publishing date 2016-12-01T00:00:00Z
    Publisher Taylor & Francis Group
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article: Edifying the strategy for the finest extraction of succinoglycan from Rhizobium radiobacter strain CAS

    Andhare, Prasad / Cédric Delattre / Dweipayan Goswami / Guillaume Pierre / Hilor Pathak / Philippe Michaud

    han-gugeung-yongsaengmyeonghwahakoeji. 2017 June, v. 60, no. 3

    2017  

    Abstract: Succinoglycan is an industrially important exopolysaccharide (EPS) that is produced by certain bacteria. There are several procedures to extract this EPS, though the efficiency of all the available procedures is questionable and any improvement in the ... ...

    Abstract Succinoglycan is an industrially important exopolysaccharide (EPS) that is produced by certain bacteria. There are several procedures to extract this EPS, though the efficiency of all the available procedures is questionable and any improvement in the extraction efficient can greatly benefit the industry. Here we emphasize on optimization and development of new modus operandi to efficiently extract succinoglycan from liquid bacterial culture. Also, we studied the effect of different extraction methods on production, rheological and structural properties of succinoglycan. Eighteen different chemical and physical methods were tested for succinoglycan extraction from Rhizobium radiobacter CAS isolates with the principle of extracting EPS by precipitating it, where only eleven methods could precipitate the succinoglycan. Comparing the extraction yield of all methods, biopolymer extracted by acetone (3014 mg/L) was maximum followed by cetyl-trimethyl-ammonium-bromide (CTAB 2939 mg/L) and vacuum evaporation (2804 mg/L) methods. Upon comparison of rheological property of recovered succinoglycan, it was found that at shear rate 50 s−1 EPS recovered using acetone and CTAB methods tends to make the solution highly viscous with a viscosity of 150 and 146 mPa s, respectively. In agreement with these results, power law equation showed that EPS extracted by acetone and CTAB had high consistency index (k) and low flow behavior index (η). The current results showed that the physicochemical methods for EPS extraction significantly affect the structural composition of, though succinoglycan extracted using acetone and CTAB showed minimum structural abrasion.
    Keywords acetone ; Agrobacterium radiobacter ; bacteria ; biopolymers ; cetyltrimethylammonium bromide ; equations ; evaporation ; exopolysaccharides ; industry ; liquids ; microbial culture ; viscosity
    Language English
    Dates of publication 2017-06
    Size p. 339-348.
    Publishing place Springer Netherlands
    Document type Article
    ZDB-ID 2846955-0
    ISSN 2468-0842 ; 2468-0834
    ISSN (online) 2468-0842
    ISSN 2468-0834
    DOI 10.1007/s13765-017-0286-8
    Database NAL-Catalogue (AGRICOLA)

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