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1.
J Hazard Mater ; 470: 134233, 2024 May 15.
Article in English | MEDLINE | ID: mdl-38603913

ABSTRACT

Food additives are chemicals incorporated in food to enhance its flavor, color and prevent spoilage. Some of these are associated with substantial health hazards, including developmental disorders, increase cancer risk, and hormone disruption. Hence, this study aimed to comprehend the in-silico toxicology framework for evaluating mutagenic and xenoestrogenic potential of food additives and their association with breast cancer. A total of 2885 food additives were screened for toxicity based on Threshold of Toxicological Concern (TTC), mutagenicity endpoint prediction, and mutagenic structural alerts/toxicophores identification. Ten food additives were identified as having mutagenic potential based on toxicity screening. Furthermore, Protein-Protein Interaction (PPI) analysis identified ESR1, as a key hub gene in breast cancer. KEGG pathway analysis verified that ESR1 plays a significant role in breast cancer pathogenesis. Additionally, competitive interaction studies of the predicted potential mutagenic food additives with the estrogen receptor-α were evaluated at agonist and antagonist binding sites. Indole, Dichloromethane, Trichloroethylene, Quinoline, 6-methyl quinoline, Ethyl nitrite, and 4-methyl quinoline could act as agonists, and Paraldehyde, Azodicarbonamide, and 2-acetylfuranmay as antagonists. The systematic risk assessment framework reported in this study enables the exploration of mutagenic and xenoestrogenic potential associated with food additives for hazard identification and management.


Subject(s)
Estrogen Receptor alpha , Food Additives , Mutagens , Mutagens/toxicity , Food Additives/toxicity , Estrogen Receptor alpha/metabolism , Estrogen Receptor alpha/genetics , Humans , Risk Assessment , Computer Simulation , Endocrine Disruptors/toxicity , Mutagenicity Tests , Breast Neoplasms/genetics , Molecular Docking Simulation
2.
Toxicol Res (Camb) ; 13(2): tfae055, 2024 Apr.
Article in English | MEDLINE | ID: mdl-38645625

ABSTRACT

Background: Zearalenone (ZEA), a natural food contaminant, is reported to act as a mycoestrogen due to its estrogen-mimicking properties. According to studies, ZEA has a greater potential for estrogenic activity compared to any other naturally occurring non-steroidal estrogen. ZEA has been found in the endometrium of individuals with reproductive problems and the serum of children facing early puberty. These studies suggested a possible link between ZEA exposure and endometrial toxicity; nonetheless, no thorough research has been done. This study assessed the endometrium's response to chronic ZEA exposure. Methods: Four groups of CD-1 female mice were exposed to control, estradiol (E2), and two different doses of ZEA for 90 days. At the end of treatment, blood and uterus were collected, and samples were used for inflammatory cytokines level, immunochemical, histopathological, and biophysical analysis. Results: Our data indicated that the uterus showed a change in body/organ weight ratio, while other organs did not have any notable changes. Immunochemical and histological studies showed hyperplasia and a higher number of glands in the endometrium after ZEA and E2 exposure. Similarly, proliferation markers such as proliferative cell nuclear antigen (PCNA), Ki-67, and inflammatory cytokines such as interleukin 6 (IL-6), interleukin 8 (IL-8), and interferon-gamma (IFN-?) levels were found to be higher in the E2 and ZEA-exposed groups. Conclusion: Our finding conclude that ZEA targets the uterus and cause inflammation due to increased levels of inflammatory cytokines and proliferation mediators, as well as systemic toxicity denoted by a strong binding affinity with serum proteins.

3.
In Silico Pharmacol ; 12(1): 12, 2024.
Article in English | MEDLINE | ID: mdl-38370860

ABSTRACT

Natural bioactive peptides exhibit various chemical and structural properties to enhance the immune response against multiple inflammatory and autoimmune related disorders. The immunomodulatory function and bioactivity of seed peptides show the capability for the development of biotherapeutics that could prevent autoimmune diseases. The aim of current study is to determine the immunomodulatory function of bioactive peptides derived from the seed of plum (Prunus domestica L.) by applying various immunoinformatic approaches. A thorough analysis of forty-one peptides was performed including drug likeliness, pharmacokinetic, and bioactivity profiling studies. Further, molecular docking and molecular dynamics (MD) simulations of screened peptides were carried out with the two interleukin targets (IL-17A and IL-23) of systemic lupus erythematosus (SLE). After the systematic screening, four peptides, namely HLLP, LPLL, LPAGV, and NLPL, were found as potential inhibitors against SLE. Additionally, site-directed mutagenesis analysis was conducted to explore the role of essential amino acid residues in the binding pattern/energy change. Computational alanine screening analysis found that CYS123, CYS121 of IL-17A and ASP270, and SER249 of IL-23 as hot spot residues that could play an important role in the inhibition property of screened peptides. Overall, the methodology described in the study can be utilized for developing unique peptide inhibitors that have a preventative role against SLE. Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-023-00188-8.

4.
Environ Res ; 242: 117746, 2024 Feb 01.
Article in English | MEDLINE | ID: mdl-38008201

ABSTRACT

4-Methylbenzylidene camphor (4-MBC) is a widely used organic UV filter in personal care products. Extensive use of 4-MBC and its frequent detection in aquatic ecosystems defile the biota with muscular and neuronal impairments. This study investigates the neurobehavioral toxicity of 4-MBC using Danio rerio as a model organism. Embryos were exposed semi-statically to 4-MBC at 5, 50, and 500 µg/L concentrations for 10-day post fertilization (dpf). Embryos exhibited a significant thigmotaxis and decreased startle touch response with altered expression of nervous system mRNA transcripts on 5 & 10 dpf. Compared to the sham-exposed group, 4-MBC treated larvae exhibited changes in the expression of shha, ngn1, mbp, elavl3, α1-tubulin, syn2a, and gap43 genes. Since ngn1 induction is mediated by shh signaling during sensory neuron specification, the elevated protein expression of NGN1 indicates 4-MBC interference in the sonic hedgehog signaling pathway. This leads to sensory neuron impairment and function such as 'sense' as evident from reduced touch response. In addition, larval brain histology with a reduced number of cells in the Purkinje layer emblazing the defunct motor coordination. Predictive toxicity study also showed a higher affinity of 4-MBC to modeled Shh protein. Thus, the findings of the present work highlighted that 4-MBC is potential to induce developmental neurotoxicity at both behavioral and molecular functional perspectives, and developing D. rerio larvae could be considered as a suitable alternate animal model to assess the neurological dysfunction of organic UV filters.


Subject(s)
Water Pollutants, Chemical , Zebrafish , Animals , Zebrafish/metabolism , Hedgehog Proteins/metabolism , Ecosystem , Camphor/toxicity , Camphor/metabolism , Larva/genetics , Larva/metabolism , Water Pollutants, Chemical/metabolism , Embryo, Nonmammalian
5.
J Comput Chem ; 45(1): 13-24, 2024 01 05.
Article in English | MEDLINE | ID: mdl-37656428

ABSTRACT

Multidrug resistance pathogens causing infections and illness remain largely untreated clinically. Efflux pumps are one of the primary processes through which bacteria develop resistance by transferring antibiotics from the interior of their cells to the outside environment. Inhibiting these pumps by developing efficient derivatives appears to be a promising strategy for restoring antibiotic potency. This investigation explores literature-reported inhibitors of E. coli efflux pump fusion proteins AcrB-AcrA and identify potential chemical derivatives of these inhibitors to overcome the limitations. Using computational and structure-guided approaches, a study was conducted with the selected inhibitors (AcrA:25-AcrB:59) obtained by data mining and their derivatives (AcrA:857-AcrB:3891) to identify their inhibitory effect on efflux pump using virtual screening, molecular docking and density functional theory (DFT) calculations. The finding indicates that Compound 2 (ZINC000072136376) has shown better binding and a significant inhibitory effect on AcrA, while Compound 3 (ZINC000072266819) has shown stronger binding and substantial inhibition effect on both non-mutant and mutated AcrB subunits. The identified derivatives could exhibit a better inhibitor and provide a potential approach for restoring the actions of resistant antibiotics.


Subject(s)
Escherichia coli Proteins , Escherichia coli Proteins/chemistry , Escherichia coli/metabolism , Molecular Docking Simulation , Multidrug Resistance-Associated Proteins/chemistry , Multidrug Resistance-Associated Proteins/metabolism , Multidrug Resistance-Associated Proteins/pharmacology , Anti-Bacterial Agents/pharmacology , Anti-Bacterial Agents/chemistry
7.
Biomolecules ; 13(6)2023 06 16.
Article in English | MEDLINE | ID: mdl-37371580

ABSTRACT

Efflux pumps are a relevant factor in antimicrobial resistance. In E. coli, the tripartite efflux pump AcrAB-TolC removes a chemically diverse set of antibiotics from the bacterium. Therefore, small molecules interfering with efflux pump function are considered adjuvants for improving antimicrobial therapies. Several compounds targeting the periplasmic adapter protein AcrA and the efflux pump AcrB have been identified to act synergistically with different antibiotics. Among those, several 4(3-aminocyclobutyl)pyrimidin-2-amines have been shown to bind to both proteins. In this study, we intended to identify analogs of these substances with improved binding affinity to AcrA using virtual screening followed by experimental validation. While we succeeded in identifying several compounds showing a synergistic effect with erythromycin on E. coli, biophysical studies suggested that 4(3-aminocyclobutyl)pyrimidin-2-amines form colloidal aggregates that do not bind specifically to AcrA. Therefore, these substances are not suited for further development. Our study emphasizes the importance of implementing additional control experiments to identify aggregators among bioactive compounds.


Subject(s)
Escherichia coli Proteins , Membrane Transport Proteins , Membrane Transport Proteins/metabolism , Escherichia coli/metabolism , Escherichia coli Proteins/metabolism , Periplasm/metabolism , Anti-Bacterial Agents/pharmacology , Anti-Bacterial Agents/metabolism , Multidrug Resistance-Associated Proteins/metabolism
8.
J Ayurveda Integr Med ; 14(3): 100718, 2023.
Article in English | MEDLINE | ID: mdl-37356369

ABSTRACT

BACKGROUND: Though the treatment of uncomplicated varicose vein (UVV) might prevent late complications such as skin change or ulceration, but, there are limited studies available to justify this concept. Yoga and Naturopathy being a proficient tool in managing non communicable diseases including many cardiovascular diseases; no attempt was made to study its potential effect in Varicose Vein diseases. OBJECTIVE: The present study aims to study the combination of Yoga and Naturopathy in uncomplicated varicose vein patients. MATERIALS AND METHODS: 50 UVV participants were prospectively recruited and randomly divided into two groups, Experimental and Active control groups. Both the groups practiced their respective interventions, and follow up was done after 1 and 3 months of active intervention. Finally study was completed with 46 participants (2 dropouts in each groups). The sample size was calculated based on the previous study, considering power as 0.8 and 'α' as 0.05, using 'G' power software. The variables such as Body weight, BMI, Systolic blood pressure (SBP), Diastolic blood pressure (DBP), Heart rate (HR), high-sensitivity C-reactive protein (hs-CRP), homocysteine (HCy) were recorded before and after the intervention, but Aberdeen Varicose Vein Questionnaire (AVVQ) and Visual analogue heaviness scale (VAHS) were recorded on 60 and 120 days of the follow up in addition to active intervention period. RESULTS: There was a significant decrease in hs-CRP (p < 0.05) in the experimental group as compared to the control group. Body weight, BMI, SBP, HR, hs-CRP, HCy (p < 0.001) and DBP (p < 0.05) significantly decreases following the Combined Yoga and Naturopathy (CYN) intervention for a month in the experimental group. Also, the AVVQ (p < 0.01) and VAHS (p < 0.05) decreases following active intervention and two consecutive follow up. No adverse event was noted during or after the trial. CONCLUSION: The combined effect of Yoga and Naturopathy reduced blood pressure and inflammatory markers suggestive of potential of recovery in inflammation in the endothelial tissue of the microvascular system in UVV patients. TRIAL REGISTRY NUMBER: CTRI/2018/10/015895; Clinical Trials Registry- India; www.ctri.nic.in.

9.
Struct Chem ; 33(6): 2179-2193, 2022.
Article in English | MEDLINE | ID: mdl-36093277

ABSTRACT

COVID-19 disease caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was declared a global pandemic by the World Health Organization (WHO) in March 2020. Since then, the SARS-CoV-2 virus has impacted millions of lives worldwide. Various preclinical and clinical trials on the treatment of COVID-19 disease have revealed that the drugs that work in combination are more likely to reduce reinfection and multi-organ failure. Considering the combination drug therapy, herein, we performed a systematic computational study starting with the formation of sixty-two combinations of drugs and phytochemicals with 2-deoxy-D-glucose (2-DG). The top nineteen combinations resulting from Drug-Drug Interaction (DDI) analysis were selected for individual and multiple-ligand-simultaneous docking (MLSD) study with a host target Serine Protease (TMPRSS2; PDB ID: 7MEQ) and two viral targets, Main Protease (3CLpro; PDB ID: 6LU7) and Uridylate-Specific Endoribonuclease (NSP15; PDB ID: 6VWW). We found that the resulting drugs and phytochemicals in combination with 2-DG shows better binding than the individual compounds. We performed the re-docking of the top three drug combinations by utilizing the polypharmacology approach to validate the binding patterns of drug combinations with multiple targets for verifying the best drug combinatorial output obtained by blind docking. A strong binding affinity pattern was observed for 2-DG + Ruxolitinib (NIH-recommended drug), 2-DG + Telmisartan (phase 4 clinical trial drug), and 2-DG + Punicalagin (phytochemical) for all the selected targets. Additionally, we conducted multiple-ligand-simultaneous molecular dynamics (MLS-MD) simulations on the selected targets with the 2-DG + Ruxolitinib combination. The MLS-MD analysis of the drug combinations shows that stabilization of the interaction complexes could have significant inhibition potential against SARS CoV-2. This study provides an insight into developing drug combinations utilizing integrated computational approaches to uncover their potential in synergistic drug therapy. Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-02049-0.

10.
Sci Total Environ ; 804: 149920, 2022 Jan 15.
Article in English | MEDLINE | ID: mdl-34509837

ABSTRACT

Enormous production of cosmetic products and its indiscriminate use tends to discharge into the aquatic environment and might threaten non-target organisms inhabiting aquatic ecosystems. In the present study, developmental toxicity of 4-methylbenzylidene camphor (4-MBC), a widely used organic UV filter in personal care products has been evaluated using zebrafish embryo-larval stages. Waterborne exposure induced developmental toxicity and deduced 2.71 mg/L as 96 h LC50 whereas embryos exposed to sub-lethal concentrations (50 and 500 µg/L) caused a significant delay in hatching rate, heart rate, reduced larval length, and restricted hatchlings motility besides the axial curvature. Chronic exposure to 10 dpf resulted in significant decrease in SOD activity at 500 µg/L with no changes in CAT level besides a significant increase in GST enzyme at 5 µg/L concentration in 5 dpf sampled larvae. However, all the three enzymes were significantly elevated in 10 dpf larvae indicating differential oxidative stress during the stages of development. Similar trend is noticed for acetylcholine esterase enzyme activity. A concentration dependent increase in malondialdehyde content was noted in larvae sampled at 5 and 10 dpf. In addition, multixenobiotic resistance (MXR) activity inhibition, and elevated oxidative tissue damage were noticed at 5 dpf with no significant changes in 10 dpf larvae. Furthermore, immunoblot analysis confirms 4-MBC induced apoptosis in zebrafish larvae with promoted cleaved Caspase-3, Bax and inhibited Bcl-2 proteins expression. Subsequently, docking studies revealed the binding potential of 4-MBC to zebrafish Abcb4 and CYP450 8A1 proteins with the binding energy of -8.1 and -8.5 kcal/mol representing target proteins interaction and toxicity potentiation. Our results showed that 4-MBC exposure triggers oxidative stress at sub-lethal concentrations leading to apoptosis, deformities and locomotion perturbations in developing zebrafish.This is first of its kind in systematically demonstrating developmental toxicity of 4-MBC and the information shall be used for aquatic toxicity risk assessment.


Subject(s)
Water Pollutants, Chemical , Zebrafish , Animals , Camphor/analogs & derivatives , Ecosystem , Embryo, Nonmammalian , Larva , Oxidative Stress , Water Pollutants, Chemical/toxicity
11.
J Tradit Complement Med ; 12(1): 90-99, 2022 Jan.
Article in English | MEDLINE | ID: mdl-34513611

ABSTRACT

BACKGROUND: The severe acute respiratory syndrome-2019 has affected more than 190 million people around the world and caused severe crises throughout the globe. Due to rapid mutation in the viral genome, its became important to simultaneously improvise the host immunity while targeting viral proteins to reduce the severity of infection. AIM: The current computational work focuses on multi-level rigorous screening of 47 medicinal plant-based phytochemicals for discovering effective phytochemical inhibitors against the host and viral targets. EXPERIMENTAL PROCEDURE: A total of 586 phytochemicals were analyzed in detail based on their drug-likeness, pharmacological properties, and structure-based activity against the viral proteins (Spike glycoprotein, Papain-like protease, and Main protease) and host proteins (ACE2, Importin-subunit α-5, and ß-1). Phytochemicals showing higher binding affinity with the dual capacity to target both the categories of proteins were further analyzed by profiling of their chemical reactivity using Density-Functional Theory (DFT) based quantum chemical methods. Finally, detailed molecular dynamics simulations were performed to analyze the interactions of the complexes. RESULTS AND CONCLUSION: The results revealed that the selected phytochemicals from Andrographis paniculata, Aconitum heterophyllum, Costus speciosus and Inula racemosa may have the capacity to act with prominent affinity towards the host and viral proteins. Therefore, the combination of active phytochemicals of these plants may prove to be more beneficial and can be used for developing the potential phytotherapeutic intervention.

12.
Int J Health Sci (Qassim) ; 15(6): 4-15, 2021.
Article in English | MEDLINE | ID: mdl-34916893

ABSTRACT

OBJECTIVE: Malaria is an ancient disease that still causes more than 200 million of cases 7 with high mortality globally. Identification of new drug targets and development of novel antimalarial drugs with unique mode of action encounter the drug resistance and reduce the mortality by Plasmodium parasites. Actin protein is one of the key proteins in Plasmodium falciparum playing multifarious important roles including transport, cell motility, cell division, and shape determination. This study investigated Actin I as a drug target, in silico screening of diverse molecules through molecular docking was considered. Further, pharmacokinetic parameters of the selected molecules from the docking and interaction studies were planned to propose the lead molecules.b. METHODS: Molecules were selected according to score and protein ligand interaction and selected molecules were subjected for pharmacokinetic studies to investigate important drug parameters. RESULTS: The docked molecules were ranked according to the binding score and good interaction pattern was observed with Actin I within top 20 scoring molecules. The selected molecules also had optimum pharmacokinetic parameters. CONCLUSION: The current study provides a set of hit molecules which can be further explored through in vitro and in vivo experiments for the development of potential drugs against malaria, there by encountering drug resistance and establishing Actin I as an important drug target.

13.
Comput Biol Med ; 130: 104222, 2021 03.
Article in English | MEDLINE | ID: mdl-33535144

ABSTRACT

COVID-19 outbreak poses a severe health emergency to the global community. Due to availability of limited data, the selection of an effective treatment is a challenge. Hydroxychloroquine (HCQ), a chloroquine (CQ) derivative administered for malaria and autoimmune diseases, has been shown to be effective against both Severe Acute Respiratory Syndrome (SARS-CoV-1) and SARS-CoV-2. Apart from the known adverse effects of these drugs, recently the use of CQ and HCQ as a potential treatment for COVID-19 is under flux globally. In this study, we focused on identifying a more potent analogue of HCQ and CQ against the spike protein of SAR-CoV-2 that can act as an effective antiviral agent for COVID-19 treatment. Systematic pharmacokinetics, drug-likeness, basicity predictions, virtual screening and molecular dynamics analysis (200 ns) were carried out to predict the inhibition potential of the analogous compounds on the spike protein. This work identifies the six potential analogues, out of which two compounds, namely 1-[1-(6-Chloroquinolin-4-yl) piperidin-4-yl]piperidin-3-ol and (1R,2R)-2-N-(7-Chloroquinolin-4-yl)cyclohexane-1,2-diamine interact with the active site of the spike protein similar to HCQ and CQ respectively with augmented safety profile.


Subject(s)
COVID-19 Drug Treatment , Drug Discovery , Hydroxychloroquine , Molecular Docking Simulation , Molecular Dynamics Simulation , SARS-CoV-2/chemistry , Spike Glycoprotein, Coronavirus , Humans , Hydroxychloroquine/analogs & derivatives , Hydroxychloroquine/chemistry , Spike Glycoprotein, Coronavirus/antagonists & inhibitors , Spike Glycoprotein, Coronavirus/chemistry
14.
J Chem Inf Model ; 61(1): 202-210, 2021 01 25.
Article in English | MEDLINE | ID: mdl-33379866

ABSTRACT

Processing and packaging food has greatly exaggerated the use of food additives in different types of food products. Safety assessment to determine the pharmacokinetic and toxicological properties of food additives is imperative and experimentally challenging. Several resources of food additives properties have been collated; however, information remains partial, scattered, and not readily accessible, particularly for food safety. To address the concern related to the potential health hazard of food additives, we have developed the Food-Additive-Consumption-Safety Database (FOCUS-DB). Presently, the database comprises 2885 food additives, distributed into 18 categories with 40,800 collected data points, 89,435 predicted data points, and 14,425 external links. The dynamic web interface of the FOCUS-DB resource enables a risk assessment of additives, their approval status in various regulatory authorities, physicochemical properties, acceptable daily intake, GHS signals, biological pathways, predicted pharmacokinetic parameters, and various toxicity endpoint values. FOCUS-DB supports the exploration of food additives; it is beneficial for both the regulatory authorities and industries to optimize the usage limits of the additives and formulations. This database is a promising tool that helps understand the relationship between food additives and toxicity, which could be used to develop a future food safety framework.


Subject(s)
Food Additives , Food Safety , Databases, Factual , Food Additives/toxicity , Risk Assessment
15.
Antioxidants (Basel) ; 11(1)2021 Dec 27.
Article in English | MEDLINE | ID: mdl-35052562

ABSTRACT

Pachyrhizus erosus (L.) Urb. is an underutilized crop plant belonging to the Fabaceae family. In recent years, the plant received huge attention and was introduced in different countries owing to properties such as a high nutritional content, its nitrogen-fixing abilities, and different biological activities such as its antioxidant, immune modulation, anticancer, anti-diabetes, anti-osteoporosis, antiviral, and antiaging affects, among others. In this review, an attempt has been made to comprehensively compile the biological activities of the plant to provide a panoramic view of the current efforts and further directions, which may lead to the development of pharmacological applications. This information will be helpful in creating interest towards P. erosus and it may be useful in developing the plant for medical applications and/or as a functional food. More than 50 phytochemicals have been reported from the plant, which belong to different chemical classes such as triterpenoids, organic acid, flavonoids, and fatty acids. Numerous biological activities were reported from the plant through in vivo, in vitro, ex vivo, and human studies. However, well-defined clinical studies are still lacking for the establishment of any biological properties that could be further developed. Suggestions for the further development of P. erosus, according to current knowledge about the different biological properties, has also been provided.

16.
Recent Pat Biotechnol ; 14(1): 5-15, 2020.
Article in English | MEDLINE | ID: mdl-31333132

ABSTRACT

BACKGROUND: Xylanases of thermophilic origin are more robust and stable and hence more suitable for industrial applications. The aim of the research was to develop a patent using a robust mutant exhibiting enhanced xylanase activity. The strain (Bacillus aestuarii SC-2014) subjected to mutagenesis is thermophilic in origin and hence it is envisioned that the enhancement of its catalytic potential will enhance its industrial applicability. OBJECTIVE: The main aim was to develop a stable and vigorous mutant having higher xylanase activity and improved thermostability. METHODS: The bacterial strain isolated from the Tattapani hot springs of Himachal Pradesh (India) was mutagenized by single separate exposure of Ethyl methane sulphonate (EMS) and N-methyl N-nitro N-nitrosoguanidine (MNNG). RESULTS: A mutant library was generated and extensive screening led to the identification of the most potent mutant strain selected and designated as Bacillus sp. SC-2014 EMS200 (MTCC number 25046) which displayed not only enhanced xylanase activity and thermo stability but also appreciable genetic stability. This strain displayed a 3-fold increase in enzyme activity and simultaneously, a significant reduction in fermentation time from 72 h to 48 h was also observed. The xylanase gene from wild and mutant strain was cloned, sequenced and subjected to molecular docking. Two mutations H121D and S123T were present inside the binding pocket. CONCLUSION: Mutation H121D made the binding pocket more acidic and charged, thus enhancing the xylanase activity for mutant protein. Mutations also resulted in charged amino acids (Y99K and H121D) which were identified as a probable cause for enhancing the thermostability of mutant protein.


Subject(s)
Bacterial Proteins , Endo-1,4-beta Xylanases , Protein Engineering/methods , Bacillus/enzymology , Bacillus/genetics , Bacterial Proteins/chemistry , Bacterial Proteins/genetics , Bacterial Proteins/metabolism , Binding Sites/genetics , Endo-1,4-beta Xylanases/chemistry , Endo-1,4-beta Xylanases/genetics , Endo-1,4-beta Xylanases/metabolism , Enzyme Stability , Hot Springs/microbiology , Hot Temperature , Molecular Docking Simulation , Mutation
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