Breeding for brown plant hopper resistance in rice: recent updates and future perspectives.

Rice yield is often threatened by various stresses caused by biotic and abiotic agents. Many biotic stress factors are known to cause crop growth and yield from seedling to maturity. The brown plant hopper (BPH) can potentially reduce the rice yield to an extent of up to 80%. Intensive research efforts in 1972 led to a better understanding of pathogens/insect and host-plant resistance. This resulted in the identification of about 70 BPH-resistant genes and quantitative trait loci (QTLs) from diversified sources including wild germplasm. However, the BPH-resistant improved varieties with a single resistant gene lose the effectiveness of the gene because of the evolution of new biotypes. This review inferred that the level of resistance durable when incorporating multiple 'R' gene combinations when compared to a single gene. Breeding tools like wide hybridization, biparental crosses, marker-assisted introgression, pyramiding, and genetic engineering have been widely employed to breed rice varieties with single or combination of 'R' genes conferring durable resistance to BPH. Many other genes like receptor-like kinase genes, transcriptional factors, etc., were also found to be involved in the resistant mechanisms of 'R' genes. Due to this, the durability of the resistance can be improved and the level of resistance of the 'R' genes can be increased by adopting newer breeding tools like genome editing which hold promise to develop rice varieties with stable resistance.

Oral Risk Factors in Patients with Cancer Undergoing Chemotherapy - A Pilot Study.

BACKGROUND: Treatment modalities for cancer including surgery, radiotherapy and chemotherapy, have some complications even in the oral cavity. The literature describes oral lesions that may arise as a result of chemotherapy. However, information regarding oral symptoms in advanced cancer patients is poor. OBJECTIVE: To identify the oral manifestations like oral mucositis, dry mouth and loss of taste in patients undergoing chemotherapy treatment. METHODS: We evaluated 60 patients affected by malignancy undergoing chemotherapy treatment. The clinical and pathological data such as age, gender, diagnosis of malignancy and types of treatments with anticancer chemotherapeutic drug treatment, were obtained. Patients were routinely evaluated for the presence of oral mucositis based on the Common Terminology Criteria for Adverse Events (CTCAE) v5.0 scale for adverse effects and graded. Other findings like dry mouth and loss of taste were recorded. RESULTS: Of the 60 patients, 40 (66.6%) were male, and 20 (33.3%) females with a mean age of 53.7 years. Most patients about 63% and 83% were diagnosed with dry mouth and loss of taste, respectively and 71% of patients had mucositis. Chemotherapy drugs like Cyclophosphamide, carboplatin, nanoxel, paclitaxel, oxaliplatin, docetaxel and doxorubicin, were directly associated with oral mucositis. CONCLUSION: Patients treated with chemotherapy for cancer most often suffer from a multitude of intense and debilitating oral dysfunctions. Oral lesions found in patients undergoing chemotherapy were mucositis, dry mouth and loss of taste. These adverse effects and an appropriate symptomatic therapy need to be discussed with the patients. Chemotherapy has a significant but transient effect on the oral symptoms.

An excimer process induced a turn-on fluorescent probe for detection of ultra-low concentration of mercury ions.

The accumulation of mercury pollution in plants can induce severe injury to human beings. It is a great challenge to monitor ultra-low concentrations of mercury in complicated matrixes. In this study, we successfully developed a strategy via Hg2+-triggered naphthalene-based fluorescent probe 1, which formed excimer that subsequently emitted fluorescence for the successful detection of ultra-low concentrations of Hg2+. The coordination of N and S atoms with Hg2+ facilitated the formation of excimer from the naphthalene-conjugated planes that were in sufficiently close proximity. Suppression of CN bond rotation also induced the chelation-enhanced fluorescence (CHEF) effect, and the cumulative result of these effects was obvious fluorescent enhancement. Compared with probe 2, the other key factor for detection of Hg2+ is that the electrons of the hydroxyl group can easily transfer to a naphthalene moiety, resulting in an augmented π-electron density that enhanced the π-π stacking of the naphthalene-conjugated excimer. After detailed spectral studies and mechanism discussions, it was realized that probe 1 was able to detect ultra-low concentrations of Hg2+ in PBS buffer solution. The detection limit was calculated to be 1.98 nM. On account of the excellent performances, the probe was successfully applied in monitoring Hg2+ in water and pea sprouts with the potential for application as an advanced warning of contamination.

Phosphine vs DBU-Catalyzed Annulation Reactions of ß'-Acetoxy Allenoates with Acyl-Tethered Benzothiazole Bisnucleophiles: (4 + 3) or (4 + 1) vs (3 + 3) Annulation.

Dearomative annulation reaction of acyl-tethered benzothiazole bisnucleophiles with ß'-acetoxy allenoates by switching the Lewis base is developed. The DBU-catalyzed reaction gives benzothiazole-fused 1,4-dihydropyridine carboxylates by (3 + 3) annulation chemoselectively. By contrast, the PR3-catalyzed reaction gives benzothiazole-fused azepines by (4 + 3) annulation and cyclopentene carboxylates by (4 + 1) annulation; the ratio of the latter two products depends on the solvent. A possible rationale for the difference in the reactivity, based on the 1,4/1,5-addition of the 2-acyl-tethered benzothiazole to the key phosphonium intermediate, is provided.

Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B.

Aurora Kinase B belongs to the serine kinase family. It plays an essential role in cell division and participates in mitosis and chromatid segregation. Overexpression, polymorphism, and splicing variants in the protein lead to tumorigenesis, leading to cancer. Flavones belong to the class of flavonoids and are derived from plants and show anti-cancer activities. Fluoro flavones and their analogs are taken from the PubChem database, resulting in 3882 compounds which is 90% similar to the fluoro flavones. Lipinski's rule of five, REOS and PAINS drug-like filters were applied which resulted 2448 compounds. These compounds are docked with Aurora Kinase B using SP and XP modules of Glide software. The best binding scores for SP docking were - 9.153 kcal/mol for the compound with CID: 44298667, and XP docking was - 10.287 kcal/mol with CID: 101664315. Enrichment calculations were done using Aurora Kinase B's decoys to validate the docking result. The resulting R2 = 0.96 from enrichment calculations suggests that the docking protocol is valid. The SP and XP docking lead compounds and the Fluoro flavone were subjected to 100 ns MD simulation to probe the protein-ligand complex stability. Also, the binding free energies between the Aurora kinase B and lead compounds were computed by Prime MM/GBSA module. The result suggests that the lead compounds bind more strongly with Aurora Kinase B than the Fluoro flavone. These lead compounds can be further evaluated in vitro and in vivo and can be used as future novel drugs for the curation of cancer.

[Au]-Catalyzed Cyclization of Propargyl-Tethered Ene-Amides: Substrate-Dependent Access to Tetrasubstituted Pyrroles, Aminophenols, and Dihydropyridines.

[Au]-catalyzed and substrate-dependent intramolecular cyclization of sulfonyl ene-amides with a pendant propargyl group afford tetrasubstituted pyrroles, o-aminophenols, or 1,6-dihydropyridine carbaldehydes. While the pyrroles and aminophenols are formed when the propargylic alkyne is terminal, dihydropyridines are formed when internal alkyne is present. Internal alkyne substrates with 2-thienyl and 3-thienyl groups give different types of dihydropyridines. The dihydropyridines so obtained can be readily converted to nicotinaldehydes with concomitant sulfonyl migration upon heating in xylene.

Screening of potential phytomolecules against MurG as drug target in nosocomial pathogen Pseudomonas aeruginosa: perceptions from computational campaign.

The nosocomial infection outbreak caused by Pseudomonas aeruginosa remains a public health concern. Multi-drug resistant (MDR) strains of P. aeruginosa are rapidly spreading leading to a huge mortality rate because of the unavailability of promising antimicrobials. MurG glycotransferase [UDP-N-acetylglucosamine-N-acetylmuramyl (pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase] is located at the plasma membrane and plays a key role in murein (peptidoglycan) biosynthesis in bacteria. Since MurG is required for bacterial cell wall synthesis and is non-homologous to Homo sapiens; it can be a potential target for the antagonist to treat P. aeruginosa infection. The discovery of high-resolution crystal structure of P. aeruginosa MurG offers an opportunity for the computational identification of its prospective inhibitors. Therefore, in the present study, the crystal structure of MurG (PDB ID: 3S2U) from P. aeruginosa was selected, and computational docking analyses were performed to search for functional inhibitors of MurG. IMPPAT (Indian medicinal plants, phytochemicals and therapeutic) phytomolecule database was screened by computational methods with MurG catalytic site. Docking results identified Theobromine (-8.881 kcal/mol), demethoxycurcumin (-8.850 kcal/mol), 2-alpha-hydroxycostic acid (-8.791 kcal/mol), aurantiamide (-8.779 kcal/mol) and petasiphenol (-8.685 kcal/mol) as a potential inhibitor of the MurG activity. Further, theobromine and demethoxycurcumin were subjected to MDS (molecular dynamics simulation) and free energy (MM/GBSA) analysis to comprehend the physiological state and structural stability of MurG-phytomolecules complexes. The outcomes suggested that these two phytomolecules could act as most favorable natural hit compounds for impeding the enzymatic action of MurG in P. aeruginosa, and thus it needs further validation by both in vitro and in vivo analysis. HIGHLIGHTSThe top phytomolecules such as theobromine, demethoxycurcumin, 2-alpha-hydroxycostic acid, aurantiamide and petasiphenol displayed promising binding with MurG catalytic domain.MurG complexed with theobromine and demethoxycurcumin showed the best interaction and stable by MD simulation at 100 ns.The outcome of MurG binding phytomolecules has expanded the possibility of hit phytomolecules validation.Communicated by Ramaswamy H. Sarma.

Comparative evaluation of masticatory efficiency in various facial forms of dentate and rehabilitated complete denture patients.

PURPOSE: To evaluate the masticatory efficiency in various facial forms of dentate and rehabilitated complete denture patients. MATERIALS AND METHODS: A total of 60 subjects were selected for the study based on the inclusion criteria. Out of which 30 subjects belong to the dentate group (D) and 30 subjects belong to the completely edentulous group rehabilitated with conventional complete denture (CECD). They were sub-grouped as brachyfacial, mesofacial, and dolichofacial facial form using facial index measurement and cephalometric analysis. After which they had undergone masticatory efficiency test using spectrophotometric analysis using diluted expectorate of chewed natural test food beetroot (10, 15 and 20 strokes). Mean of absorbance value obtained was considered as mean masticatory efficiency. From which average masticatory efficiency percentage was determined using masticatory efficiency percentage equation and considered as the masticatory efficiency of that particular subject. RESULTS: Statistical analysis reveals that among dentate subject (D) group, brachyfacial subjects exhibited highest masticatory efficiency (70.9 ± 12.64 %) followed by mesofacial (60.6 ± 10.66 %) and dolichofacial (34.3 ± 10.81%) subjects. Similarly in completely edentulous subjects rehabilitated with conventional complete denture (CECD), brachyfacial (52.7 ± 8.11%) subgroups, mesofacial (42.3 ± 6.52%) and dolichofacial (29.3 ± 7.76 %). CONCLUSION: Along with other determinant factors, facial form also plays an influential role on masticatory efficiency. Brachyfacial subjects exhibited highest masticatory efficiency followed by mesofacial and dolichofacial subjects among both the study groups.

δ-Acetoxy Allenoate as a 5C-Synthon in Domino-Annulation with Sulfamidate Imines: Ready Access to Coumarins.

A DMAP-catalyzed sequential benzannulation and lactonization strategy in which δ-acetoxy allenoate functions as a 5C-synthon in its reaction with cyclic sulfamidate imines is reported. This platform delivers π-extended coumarin frameworks under metal-free conditions via allylic elimination followed by Mannich coupling, proton shifts, C-N bond cleavage, and lactonization as key steps. The driving force for this domino reaction is the formation of the diene-ammonium intermediate and O-S bond cleavage. ESI-HRMS has been useful in gaining insights into the reaction pathway.

Terpenoid phytocompounds from mangrove plant Xylocarpus moluccensis as possible inhibitors against SARS-CoV-2: In silico strategy.

COVID-19 shook the world during the pandemic, where the climax it reached was vaccine manufacturing at an unfathomable pace. Alternative promising solutions to prevent infection from SARS-CoV-2 and its variants will remain crucial in the years to come. Due to its key role in viral replication, the major protease (Mpro) enzyme of SARS-CoV-2 can be an attractive therapeutic target. In the present work, natural terpenoids from mangrove medicinal plant Xylocarpus moluccensis (Lam.) M. Roem. were screened using computational methods for inhibition of Mpro protein. Out of sixty-seven terpenoids, Angolensic acid methyl ester, Moluccensin V, Thaixylomolin F, Godavarin J, and Xylomexicanolide A were shortlisted based on their docking scores and interaction affinities (- 13.502 to - 15.52 kcal/mol). The efficacy was validated by the 100 ns molecular dynamics study. Lead terpenoids were within the acceptable range of RMSD and RMSF with a mean value of 2.5 Å and 1.5 Å, respectively indicating that they bound tightly within Mpro and there was minimal fluctuation and stability of Mpro upon binding of these terpenoids. The utmost favorable binding strengths as calculated by MM-GBSA, were of Angolensic acid methyl ester and Moluccensin V with binding free energies (ΔGbind) of - 39.084, and - 43.160 kcal/mol, respectively. The terpenoids showed no violations in terms of Drug Likeliness and ADMET predictions. Overall, the findings indicate that Angolensic acid methyl ester and Moluccensin V are effective terpenoids having strong binding interaction with Mpro protein, which must be tested in vitro as an effective anti-SARS-CoV-2 drug.

(3 + 3) Annulation of acetoxy allenoates with enolisable carbonyl substrates leading to fused pyrans.

Lewis base dependent (3 + 3) annulation of δ-acetoxy allenoates with benzofuranone, pyrazolone, and Boc-protected oxindole is reported. In the presence of catalytic DBU, oxindole, benzofuranone, and pyrazolone undergo (3 + 3) annulation with δ-acetoxy allenoates via 6-exo-dig cyclisation at room temperature (25 °C) to afford fused pyran scaffolds. On the other hand, by employing catalytic DMAP, the reaction between N-Boc-oxindole and δ-acetoxy allenoates goes through 6-endo-dig cyclisation, leading to distinct dihydropyrans that contain an exocyclic double bond; similar products were also obtained by using benzofuranone and pyrazolone.

DBU-Catalyzed Ring Expansion or Ene-amine Formation Involving δ-Acetoxy Allenoates and N-Sulfonyl Hydrazides.

DBU-catalyzed spiro-annulation and concomitant ring expansion/domino reaction of δ-acetoxy allenoates with cycl-2-ene-N-sulfonyl hydrazides afford ring-expanded (5 → 6, 6 → 7, and 7 → 8) products. By contrast, cycl-3-ene/ane-N-sulfonyl hydrazones under similar conditions deliver pyrazole cores with the same allenoate that involves allylic elimination in which δ-acetoxy allenoate serves as 3C-synthon. The key spirocyclic intermediates, as well as dienyl-amine intermediates, are isolated and characterized. An extension to (R)-(-)-carvone-derived sulfonyl hydrazide also led to ring expansion and gave pyrazoloazepine.

Cu(II)-Catalyzed Decarboxylative (4 + 2) Annulation of Coumarin-3-Carboxylic Acids with In Situ Generated α,ß-Unsaturated Carbonyl Compounds from tert-Propargylic Alcohols.

Cu(II)-catalyzed decarboxylative oxidative (4 + 2) annulation of coumarin-3-carboxylic acids with tert-propargylic alcohols, via the in situ generated α,ß-unsaturated carbonyl compounds by the Meyer-Schuster rearrangement, has been developed. This protocol involving indirect C-H functionalization offers access to diverse naphthochromenone architectures with good to excellent yields.

Anticancer Activity of Novel Difluorinated Curcumin Analog and Its Inclusion Complex with 2-Hydroxypropyl-ß-Cyclodextrin against Pancreatic Cancer.

Pancreatic ductal adenocarcinoma (PDAC) is the primary reason for cancer-related deaths in the US. Genetic mutations, drug resistance, the involvement of multiple signaling pathways, cancer stem cells (CSCs), and desmoplastic stroma, which hinders drug penetrance, contribute to poor chemotherapeutic efficacy. Hence, there is a need to identify novel drugs with improved delivery to improve treatment outcomes. Curcumin is one such compound that can inhibit multiple signaling pathways and CSCs. However, curcumin's clinical applicability for treating PDAC is limited because of its poor solubility in water and metabolic instability. Hence, we developed a difluorinated curcumin (CDF) analog that accumulates selectively in the pancreas and inhibits PDAC growth in vitro and in vivo. In the present work, we developed its 2-hydroxy-propyl-ß-cyclodextrin (HCD) inclusion complex to increase its water solubility and hydrolytic stability. The CDFHCD inclusion complex was characterized by spectroscopic, thermal, and microscopic techniques. The inclusion complex exhibited increased aqueous solubility, hydrolytic stability, and antiproliferative activity compared to parent CDF. Moreover, CDF and CDFHCD inhibited colony and spheroid formation, and induced cell cycle and apoptosis in PDAC cell lines. Hence, CDFHCD self-assembly is an efficient approach to increase water solubility and anticancer therapeutic efficacy, which now warrants advancement towards a clinical proof of concept in PDAC patients.

Design, Synthesis, and Biological Evaluation of Novel Quercetin Derivatives as PPAR-γ Partial Agonists by Modulating Epithelial-Mesenchymal Transition in Lung Cancer Metastasis.

Epithelial-to-mesenchymal transition (EMT) is responsible for driving metastasis of multiple cancer types including lung cancer. Peroxisome proliferator-activated receptor (PPAR)-γ, a ligand-activated transcription factor, controls expression of variety of genes involved in EMT. Although several synthetic compounds act as potent full agonists for PPAR-γ, their long term application is restricted due to serious adverse effects. Therefore, partial agonists involving reduced and balanced PPAR-γ activity are more effective and valued. A previous study discerned the efficacy of quercetin and its derivatives to attain favorable stabilization with PPAR-γ. Here this work is extended by synthesizing five novel quercetin derivatives (QDs) namely thiosemicarbazone (QUETSC)) and hydrazones (quercetin isonicotinic acid hydrazone (QUEINH), quercetin nicotinic acid hydrazone (QUENH), quercetin 2-furoic hydrazone (QUE2FH), and quercetin salicyl hydrazone (QUESH)) and their effects are analyzed in modulating EMT in lung cancer cell lines via PPAR-γ partial activation. QDs-treated A549 cells diminish cell proliferation strongly at nanomolar concentration compared to NCI-H460 cells. Of the five screened derivatives, QUETSC, QUE2FH, and QUESH exhibit the property of partial activation as compared to the overexpressive level of rosiglitazone. Consistently, these QDs also suppress EMT process by markedly downregulating the levels of mesenchymal markers (Snail, Slug, and zinc finger E-box binding homeobox 1) and concomitant upregulation of epithelial marker (E-cadherin).

Docking and simulation studies on cyclin D/CDK4 complex for targeting cell cycle arrest in cancer using flavanone and its congener.

Flavanone compounds are naturally occurring phytochemicals present in most of citrus fruits reported to be a potential anticancer moiety as it majorly participates in the inhibition of the cell cycle, apoptosis, and angiogenesis. Because of poor bioavailability, natural flavanones were not used as therapeutic targets so flavanone congeners were prepared by modifying at B-functional group using compound libraries such as PubChem Database. Cyclin-dependent kinase is primarily activating the cell cycle and potentiating the M phase, in order to control the cell cycle in cancer cyclin-dependent pathway was targeted and potential cyclin D/CDK4 receptor protein was retrieved from Protein Data Bank (PDBID:2W9Z). The binding site was determined using FlexX docking. Flavanone and its congeners were docked against the 2W9Z receptor protein with the docking software FlexX. For validation of docking results, molecular dynamics simulations of the best-fitting molecule were carried out using Desmond Package. Noncovalent interactions like hydrogen bonds, electrostatic interaction, and Van der walls potentials for stable conformations were calculated. Thus, upon docking and molecular dynamics studies, we discovered the potential flavanone derivatives such as Flavanone 20, Flavanone 25, and Flavanone 29, will become a potential drug target in controlling cell cycle arrest and may become a futuristic candidate in targeting cancer.

Free Fatty Acids from Cow Urine DMSO Fraction Induce Cell Death in Breast Cancer Cells without Affecting Normal GMSCs.

OBJECTIVE: The objective of this study was to explore the biological relevance of free fatty acids derived from cow urine DMSO fraction (CUDF) by employing in vitro and in silico approaches. BACKGROUND: Metabolic heterogeneity at the intra- and intercellular levels contributes to the metabolic plasticity of cancer cells during drug-induced response. Free fatty acid (FFA) availability at intra- and intercellular levels is related to tumor heterogeneity at interpatient and xeno-heterogeneity levels. METHODS: We collected fresh urine from healthy cows and subjected it to fractionation in DMSO using drying, vortexing, and centrifugation. Finally, the sterile filtrate of cow urine DMSO fraction (CUDF) was evaluated for antiproliferative and proapoptotic effects in MCF-7 and ZR-75-1 breast cancer cells using routine cell-based assays. Intracellular metabolites were studied with the help of a novel in-house vertical tube gel electrophoresis (VTGE) method to reveal the nature of CUDF components in MCF-7 cells. Identified intracellular FFAs were studied for their molecular interactions with targeted receptor histone deacetylase (HDAC) using molecular docking and molecular dynamics (MD) simulations. RESULTS: CUDF showed a significant reduction in cell viability and cell death in MCF-7 and ZR-75-1 breast cancer cells. Interestingly, FFAs tetracosanedioic acid, 13Z-docosenoic acid (erucic acid), nervonic acid, 3-hydroxy-tetradecanoic acid, and 3-hydroxcapric acid were found inside the treated MCF-7 cancer cells. These FFAs, including tetracosanedioic acid, indicated a specific affinity to HDAC at their inhibitory sites, similar to trichostatin A, a known inhibitor. CONCLUSIONS: This study reports on FFAs derived from CUDF as potential antiproliferative and pro-cell death agents against breast cancer cells. MD simulations hinted at tetracosanedioic acid and other FFAs as inhibitors of HDAC that could explain the observed effects of FFAs in cancer cells.

Computational docking investigation of phytocompounds from bergamot essential oil against Serratia marcescens protease and FabI: Alternative pharmacological strategy.

The rapid development of multi-drug resistant (MDR) pathogens adds urgency to search for novel and safe drugs having promising action on new and re-emerging infectious pathogens. Serratia marcescens is an MDR pathogen that causes several-healthcare associated infections. Curbing bacterial virulence, rather than inhibiting its growth, is a promising strategy to diminish the pathogenesis of infectious bacteria, reduce the development of antimicrobial resistance, and boost the host immune power to eradicate infections. Bergamot essential oil (BEO) is a remarkable source of promising therapeutics against pathogens. Therefore, the present investigation aimed to analyze the major phytocompounds from BEO against S. marcescens virulent proteins using in silico studies. The analysis of BEO phytocompounds was achieved by Gas chromatography-mass spectrometry (GC-MS) method. The molecular docking was carried out using the SP and XP docking protocol of the Glide program. The drug-likeness and pharmacokinetics properties (ADMET properties) were analyzed with SwissADME and pkCSM server. The results revealed that the major compounds present in BEO are Linalool (8.17%), D-Limonene (21.26%), and Linalyl acetate (26.91%). Molecular docking analysis revealed that these compounds docked strongly within the binding cavities of Serratia protease and FabI model which in turn curb the pathogenesis of this bacteria. Linalool interacted with the Serratia protease and FabI with a binding energy of - 3.130 kcal/mol and - 3.939 kcal/mol, respectively. Based on the pharmacokinetics findings all lead BEO phytocompounds appear to be promising drug candidates. Overall, these results represent a significant step in the development of plant-based compounds as a promising inhibitor of the virulent proteins of the MDR S. marcescens.

Comparative evaluation of the antibacterial activity of red diode laser therapy and 0.2% chlorhexidine against Aggregatibacter actinomycetemcomitans on implant healing abutments: An ex vivo study.

Aims: The intraoral microbiota has a high potential to undergo dysbiosis, causing inflammatory changes with respect to the tissues surrounding either a natural tooth or an implant. Thus, the longevity of implant prosthesis depends on a thorough implant decontamination protocol. Among all the techniques available for doing so, laser is garnering increasing popularity, owing to minimal bleeding, high efficiency, and faster healing. However, limited literature exists regarding the superiority of lasers over chlorhexidine (CHX), the indisputable gold standard antibacterial chemical agent. The aim of this study was to compare the percentage of bacterial reduction of Aggregatibacter actinomycetemcomitans from implant healing abutments post red diode laser therapy versus 0.2% CHX treatment. Settings and Design: The current study had an ex vivo, observational, case-control design. Materials and Methods: Patients reporting for the second stage of the implant surgery were taken as the source of data and the healing abutments, the clinical samples. Eleven patients were chosen with one intraoral implant serving as the test site for laser treatment and another, the control site for CHX treatment. Microbiological analysis was performed via quantitative real time polymerase chain reaction to compare the bacterial reduction percentage after each treatment. Statistical Analysis Used: Repeated measures ANOVA and independent sample t test were used. Results: The mean bacterial viability of the test group (laser) was 1.2%-1.6%, and 0.6%-1.4% for the control group (CHX). The former caused a mean bacterial reduction of 96.1% while the latter, 96.3%. Both the treatments caused a highly statistically significant reduction of viable bacterial counts (P = 0.001). However, when compared, there was no statistically significant difference in the bacterial reduction, when compared in between the two (P = 0.902). Conclusion: Laser treatment is at par with chemical implant surface decontamination. It can help bypass the complications of CHX and revolutionize the protocols for implant surface decontamination.

Molecular Docking and Simulation Studies of Flavanone and its Derived Compounds on PI3K-AKT Pathway Targeting against Cancer.

BACKGROUND: Flavanone compounds and their related derivatives are reported in controlling cell cycle, angiogenesis, and metastasis. Phosphoinositide 3-kinases is a major drug target. METHODS: Crystalize structure of Phosphoinositide 3-kinases-Akt complex obtained from Protein Data Bank (PDBID: 3CQW) was selected as receptor protein and the binding site has been identified with PDBSum Database. Flavanone and its derivatives were retrieved using freely available existing drug databases like Drug Bank, Zinc, and PubChem. New derivatives were modified by altering the flavanone at Beta ring position. This modification would help in maintaining stable structural conformation and retaining better anticancer activity. Retrieved Flavanone derivatives from the drug database were docked against 3CQW Protein with the advanced docking tool FlexX. MD simulations of the best molecule were performed with the Desmond package by calculating nonbonding interactions such as electrostatic interaction and hydrogen bond stable and favorable conformations were calculated. RESULTS: These interaction studies would help identify new potential drug candidates with the help of computer-aided drug designing techniques. CONCLUSION: Natural chemicals have received a lot of attention because of their vast range of applications in human health and disease prevention without creating any negative side effects. Molecular docking is an essential approach for drug development since it allows for effective screening of potential therapeutics in a short time. We hypothesized in this paper that natural flavanone and its derivatives may be effective as Akt-1 inhibitors.