Raman Rajeshkumar
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Raman Rajeshkumar has a total of 61 co-authors. Here are the top co-authors by number of shared publications:
- Dhandapani Nagasamy Venkatesh
Department of Pharmaceutics, JSS College of Pharmacy (JSS Academy of Higher Education and Research, Mysuru), Ooty – 643001, Nilgiris, Tamil Nadu, India
3 shared publications Arivukkarasi Varadharajan
Department of Pharmaceutical Chemistry, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Ooty, Nilgiris, Tamil Nadu, India
2 shared publications- Jawahar Natarajan
Department of Pharmaceutics, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Nilgiris, Ooty 643001, Tamil Nadu, India
2 shared publications - Moola Joghee Nanjan Chandrasekar
Department of Pharmaceutical Chemistry, JSS College of Pharmacy, JSS Academy of Higher Education and Research, Ooty, India
2 shared publications - Rajaguru Arivuselvam
Department of Pharmaceutical Biotechnology, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Sri Shivarathreeshwara Nagar, Mysore 570015, Karnataka, India
2 shared publications - Selvaraj Jubie
Department of Pharmaceutical Chemistry, JSS College of Pharmacy, JSS Academy of Higher Education and Research, Ooty, Tamil Nadu, India
2 shared publications
Latest Publications
- 13 August 2026
- Published by Bentham Science Publishers Ltd. in Current Bioactive Compounds
- Vol. 22, 1-11
Bioactive Profiling, Cytotoxicity Analysis of Padina gymnospora on SH-SY5Y Cells
Introduction: Bioactive compounds from natural sources have gained attention for their diverse biological activities. Marine macroalgae are rich in secondary metabolites with potential pharmacological value. Evaluating their cytotoxic effects on neuroblastoma cell lines may aid in identifying novel candidates for anticancer research. Specifically, Padina gymnospora (PDG) has been identified as a potentially valuable source of bioactive compounds that may possess cytotoxic characteristics. Methods: The extraction of PDG was performed, followed by preliminary phytochemical evaluation, Fourier-transform infrared spectroscopy (FTIR), and high-resolution liquid chromatographymass spectrometry (HR-LCMS QTOF) analyses. The cytotoxic effects were assessed utilizing the MTT assay on SH-SY5Y neuroblastoma cell lines. Results: The phytochemical analysis indicated the presence of tannins, phenolic compounds, alkaloids, cardiac glycosides, steroids, carbohydrates, inorganic elements, as well as vitamins A and C. The HR-LCMS investigation identified 25 compounds in the positive ionization mode and 10 compounds in the negative ionization mode. The MTT assay revealed substantial cytotoxic activity, yielding an IC50 value of 62 µg/ml. Discussion: The diverse range of metabolites identified in the PDG extract suggests a potential synergistic interaction contributing to the observed cytotoxic activity. The presence of multiple bioactive constituents highlights the pharmacological potential of seaweed-derived compounds. These findings warrant further investigation to determine the individual roles of these metabolites and to elucidate their underlying mechanisms of action. Conclusion: The PDG extract exhibited measurable cytotoxic activity against neuroblastoma cells, with an IC50 value of 62 µg/ml, indicating moderate inhibitory potential. These findings highlight the presence of bioactive constituents within the extract and suggest that Padina gymnospora may serve as a promising source of compounds for further cytotoxic and pharmacological investigations.
- 13 August 2026
- Published by Bentham Science Publishers Ltd. in Current Bioactive Compounds
- Vol. 22, 1-11
Bioactive Profiling, Cytotoxicity Analysis of Padina gymnospora on SH-SY5Y Cells
Introduction: Bioactive compounds from natural sources have gained attention for their diverse biological activities. Marine macroalgae are rich in secondary metabolites with potential pharmacological value. Evaluating their cytotoxic effects on neuroblastoma cell lines may aid in identifying novel candidates for anticancer research. Specifically, Padina gymnospora (PDG) has been identified as a potentially valuable source of bioactive compounds that may possess cytotoxic characteristics. Methods: The extraction of PDG was performed, followed by preliminary phytochemical evaluation, Fourier-transform infrared spectroscopy (FTIR), and high-resolution liquid chromatographymass spectrometry (HR-LCMS QTOF) analyses. The cytotoxic effects were assessed utilizing the MTT assay on SH-SY5Y neuroblastoma cell lines. Results: The phytochemical analysis indicated the presence of tannins, phenolic compounds, alkaloids, cardiac glycosides, steroids, carbohydrates, inorganic elements, as well as vitamins A and C. The HR-LCMS investigation identified 25 compounds in the positive ionization mode and 10 compounds in the negative ionization mode. The MTT assay revealed substantial cytotoxic activity, yielding an IC50 value of 62 µg/ml. Discussion: The diverse range of metabolites identified in the PDG extract suggests a potential synergistic interaction contributing to the observed cytotoxic activity. The presence of multiple bioactive constituents highlights the pharmacological potential of seaweed-derived compounds. These findings warrant further investigation to determine the individual roles of these metabolites and to elucidate their underlying mechanisms of action. Conclusion: The PDG extract exhibited measurable cytotoxic activity against neuroblastoma cells, with an IC50 value of 62 µg/ml, indicating moderate inhibitory potential. These findings highlight the presence of bioactive constituents within the extract and suggest that Padina gymnospora may serve as a promising source of compounds for further cytotoxic and pharmacological investigations.
- Open Access
- 7 July 2025
- Published by Innovare Academic Sciences Pvt Ltd in International Journal of Applied Pharmaceutics
- p. 51-65
INNOVATIVE STRATEGIES FOR IMPROVING PROBIOTIC VIABILITY USING AVOCADO-BASED PREBIOTICS AND NANOTECHNOLOGY
Probiotics are increasingly incorporated into functional foods; however, their efficacy is hindered by poor stability under processing and Gastrointestinal (GI) conditions. Avocado fruit and its waste contain fermentable fibers (pectin, resistant starch) and bioactive compounds that act as prebiotics. Current probiotic stabilization strategies often overlook the importance of nutrient synergy and sustainability. This review reveals a gap: conventional carriers (alginate, inulin, etc.) provide protection but little additional growth substrate, whereas avocado fibers offer both nourishment and encapsulation potential. Nanotechnology has emerged as a revolutionary field with immense potential in various industries, including the delivery of nutraceuticals. Combining avocado pectin/resistant starch with cellulose nanofibers (from plants or microbial cellulose) is innovative because it co-delivers prebiotics and mechanical defense. Future work should address remaining challenges: regulatory evaluation of edible nanocellulose and novel food status, comprehensive safety testing for ingestible nano-carriers, and deeper mechanistic studies on how avocado polysaccharides and phenolics modulate probiotic metabolism. Overall, integrating avocado-derived prebiotics into nanocellulose matrices appears to be a promising strategy for robust, targeted probiotic delivery and warrants further experimental and clinical validation.
- 7 July 2025
- Published by Innovare Academic Sciences Pvt Ltd in International Journal of Applied Pharmaceutics
- p. 51-65
Open AccessINNOVATIVE STRATEGIES FOR IMPROVING PROBIOTIC VIABILITY USING AVOCADO-BASED PREBIOTICS AND NANOTECHNOLOGY
Probiotics are increasingly incorporated into functional foods; however, their efficacy is hindered by poor stability under processing and Gastrointestinal (GI) conditions. Avocado fruit and its waste contain fermentable fibers (pectin, resistant starch) and bioactive compounds that act as prebiotics. Current probiotic stabilization strategies often overlook the importance of nutrient synergy and sustainability. This review reveals a gap: conventional carriers (alginate, inulin, etc.) provide protection but little additional growth substrate, whereas avocado fibers offer both nourishment and encapsulation potential. Nanotechnology has emerged as a revolutionary field with immense potential in various industries, including the delivery of nutraceuticals. Combining avocado pectin/resistant starch with cellulose nanofibers (from plants or microbial cellulose) is innovative because it co-delivers prebiotics and mechanical defense. Future work should address remaining challenges: regulatory evaluation of edible nanocellulose and novel food status, comprehensive safety testing for ingestible nano-carriers, and deeper mechanistic studies on how avocado polysaccharides and phenolics modulate probiotic metabolism. Overall, integrating avocado-derived prebiotics into nanocellulose matrices appears to be a promising strategy for robust, targeted probiotic delivery and warrants further experimental and clinical validation.
- Open Access
- 7 January 2025
- Published by Innovare Academic Sciences Pvt Ltd in International Journal of Applied Pharmaceutics
- p. 133-140
MOLECULAR DOCKING INSIGHTS INTO PROBIOTICS AS POTENTIAL INHIBITORS OF THE PI3K PATHWAY FOR COLON CANCER THERAPY
Objective: This study investigates the interactions of probiotics-derived bacteriocins with Phosphoinositide 3-kinases (PI3Ks), a key enzyme involved in cell growth and survival pathways, with a focus on the cancer-associated PI3K pathway (PDB ID: 1E8X). The aim is to explore the anti-cancer potential of these bacteriocins as inhibitors of the PI3K catalytic subunit. Methods: Using the Glide module, the study first involved molecular docking of bacteriocins. Next, an Absorption, Distribution, Metabolism, and Excretion (ADME) study was conducted using Qikprop. The Prime Molecular Mechanics Generalised Born Surface Area (MM-GBSA) method was used to calculate binding free energy. Results: Five bacteriocins demonstrated significant binding affinity and interactions, including hydrogen and hydrophobic bonds, with key residues such as Tyr867, Trp812, Asp950, Asn951, Lys802, Lys890, Lys833, Val882, Ser806, Thr886, and Gln893 in the PI3K catalytic subunit (PDB ID: 1E8X). Among these, Plantaricin D exhibited an excellent XP-docking score of-7.47 kcal/mol, indicating strong binding potential. Prime MM-GBSA analysis revealed promising binding affinities with ΔBind (-92.85 kcal/mol), ΔLipo (-65.81 kcal/mol), and ΔVdW (-47.34 kcal/mol). The ligand consistently interacted with residues Asp950, Lys890, Gln893, Ser894, Thr887, Ala885, Tyr757, Asp758, Lys802, and Val759. Conclusion: Plantaricin D bacteriocin, characterized by functional groups including the primary amine (NH₂), carbonyl (C=O), hydroxide (OH), and oxygen (O), demonstrates significant potential as a PI3K inhibitor. This suggests its promising application as an anti-cancer agent, particularly for colon cancer.
- 7 January 2025
- Published by Innovare Academic Sciences Pvt Ltd in International Journal of Applied Pharmaceutics
- p. 133-140
Open AccessMOLECULAR DOCKING INSIGHTS INTO PROBIOTICS AS POTENTIAL INHIBITORS OF THE PI3K PATHWAY FOR COLON CANCER THERAPY
Objective: This study investigates the interactions of probiotics-derived bacteriocins with Phosphoinositide 3-kinases (PI3Ks), a key enzyme involved in cell growth and survival pathways, with a focus on the cancer-associated PI3K pathway (PDB ID: 1E8X). The aim is to explore the anti-cancer potential of these bacteriocins as inhibitors of the PI3K catalytic subunit. Methods: Using the Glide module, the study first involved molecular docking of bacteriocins. Next, an Absorption, Distribution, Metabolism, and Excretion (ADME) study was conducted using Qikprop. The Prime Molecular Mechanics Generalised Born Surface Area (MM-GBSA) method was used to calculate binding free energy. Results: Five bacteriocins demonstrated significant binding affinity and interactions, including hydrogen and hydrophobic bonds, with key residues such as Tyr867, Trp812, Asp950, Asn951, Lys802, Lys890, Lys833, Val882, Ser806, Thr886, and Gln893 in the PI3K catalytic subunit (PDB ID: 1E8X). Among these, Plantaricin D exhibited an excellent XP-docking score of-7.47 kcal/mol, indicating strong binding potential. Prime MM-GBSA analysis revealed promising binding affinities with ΔBind (-92.85 kcal/mol), ΔLipo (-65.81 kcal/mol), and ΔVdW (-47.34 kcal/mol). The ligand consistently interacted with residues Asp950, Lys890, Gln893, Ser894, Thr887, Ala885, Tyr757, Asp758, Lys802, and Val759. Conclusion: Plantaricin D bacteriocin, characterized by functional groups including the primary amine (NH₂), carbonyl (C=O), hydroxide (OH), and oxygen (O), demonstrates significant potential as a PI3K inhibitor. This suggests its promising application as an anti-cancer agent, particularly for colon cancer.
- 7 February 2024
- Published by Wiley in Applied Organometallic Chemistry
- Vol. 38 (4)
Green synthesis of bovine serum albumin–tailored silver nanoparticles from Aspergillus fumigatus: Statistical optimization, characterization, antioxidant, and cytotoxicity evaluation on colon cancer cells
Nanobiotechnology has evolved as a promising technology in developing therapeutically active materials. This study involved the biological synthesis of silver nanoparticles (AgNPs) from extracellular filtrate from the fungal species Aspergillus fumigatus to assess their antioxidant and cytotoxic activity under in‐vitro conditions. This method has become more reliable than physical and chemical approaches, attributed to its use of ecologically clean and non‐toxic methods. These synthesized nanoparticles are then characterized by UV–visible spectroscopy, Fourier transform infrared spectroscopy (FTIR), dynamic light scattering, scanning electron microscope (SEM), differential scanning calorimetry, and X‐ray diffraction (XRD). Design optimization was done to optimize the selected variables to choose the best‐fit ratios for the experiment. UV spectroscopy showed the absorption peaks for AgNPs and bovine serum albumin (BSA) AgNPs at 300 and 315 nm. FTIR spectroscopy showed amide, carboxyl, and ester groups in BSA AgNPs, indicating their role in stabilizing nanoparticles. The particle size and zeta potential for AgNPs and BSA AgNPs were found to be 124.81 and 152.92 nm; zeta potentials for AgNPS and BSA AgNPs were found to be −13.3 and −15.6 mV. Various antioxidant studies like 2,2‐Diphenyl‐1‐picrylhydrazyl (DPPH), 2,2‐azinobis‐(3‐ethylbenzothiazoline‐6‐sulfonate) (ABTS), ion chelating assay, lipid peroxide assay, and malondialdehyde were carried out, indicating good antioxidant activity for synthesized nanoparticles. SEM images advocated good spherical images and are well dispersed. The cytotoxic assay performed on HT‐29 colon cancer cells exhibited good inhibition activity for AgNPs and BSA AgNPs, with an IC50 value of 120 and 100 μg/ml. These study results revealed that the synthesized AgNPs, on optimization through Box‐Behnken design, exhibited good antioxidant and cytotoxic activity.
- 7 February 2024
- Published by Wiley in Applied Organometallic Chemistry
- Vol. 38 (4)
Green synthesis of bovine serum albumin–tailored silver nanoparticles from Aspergillus fumigatus: Statistical optimization, characterization, antioxidant, and cytotoxicity evaluation on colon cancer cells
Nanobiotechnology has evolved as a promising technology in developing therapeutically active materials. This study involved the biological synthesis of silver nanoparticles (AgNPs) from extracellular filtrate from the fungal species Aspergillus fumigatus to assess their antioxidant and cytotoxic activity under in‐vitro conditions. This method has become more reliable than physical and chemical approaches, attributed to its use of ecologically clean and non‐toxic methods. These synthesized nanoparticles are then characterized by UV–visible spectroscopy, Fourier transform infrared spectroscopy (FTIR), dynamic light scattering, scanning electron microscope (SEM), differential scanning calorimetry, and X‐ray diffraction (XRD). Design optimization was done to optimize the selected variables to choose the best‐fit ratios for the experiment. UV spectroscopy showed the absorption peaks for AgNPs and bovine serum albumin (BSA) AgNPs at 300 and 315 nm. FTIR spectroscopy showed amide, carboxyl, and ester groups in BSA AgNPs, indicating their role in stabilizing nanoparticles. The particle size and zeta potential for AgNPs and BSA AgNPs were found to be 124.81 and 152.92 nm; zeta potentials for AgNPS and BSA AgNPs were found to be −13.3 and −15.6 mV. Various antioxidant studies like 2,2‐Diphenyl‐1‐picrylhydrazyl (DPPH), 2,2‐azinobis‐(3‐ethylbenzothiazoline‐6‐sulfonate) (ABTS), ion chelating assay, lipid peroxide assay, and malondialdehyde were carried out, indicating good antioxidant activity for synthesized nanoparticles. SEM images advocated good spherical images and are well dispersed. The cytotoxic assay performed on HT‐29 colon cancer cells exhibited good inhibition activity for AgNPs and BSA AgNPs, with an IC50 value of 120 and 100 μg/ml. These study results revealed that the synthesized AgNPs, on optimization through Box‐Behnken design, exhibited good antioxidant and cytotoxic activity.
- Open Access
- 20 September 2023
- Published by MDPI AG in Antibiotics
- Vol. 12 (9) , 1466
Isolation, Identification, and Antibacterial Properties of Prodigiosin, a Bioactive Product Produced by a New Serratia marcescens JSSCPM1 Strain: Exploring the Biosynthetic Gene Clusters of Serratia Species for Biological Applications
Prodigiosin pigment has high medicinal value, so exploring this compound is a top priority. This report presents a prodigiosin bioactive compound isolated from Serratia marcescens JSSCPM1, a new strain. The purification process of this compound involves the application of different chromatographic methods, including UV-visible spectroscopy, high-performance liquid chromatography (HPLC), and liquid chromatography–mass spectrometry (LC/MS). Subsequent analysis was performed using nuclear magnetic resonance (NMR) to achieve a deeper understanding of the compound’s structure. Finally, through a comprehensive review of the existing literature, the structural composition of the isolated bioactive compound was found to correspond to that of the well-known compound prodigiosin. The isolated prodigiosin compound was screened for antibacterial activity against both Gram-positive and Gram-negative bacteria. The compound inhibited the growth of Gram-negative bacterial strains compared with Gram-positive bacterial strains. It showed a maximum minimum inhibitory concentration against Escherichia coli NCIM 2065 at a 15.9 ± 0.31 μg/mL concentration. The potential binding capabilities between prodigiosin and the OmpF porin proteins (4GCS, 4GCP, and 4GCQ) were determined using in silico studies, which are generally the primary targets of different antibiotics. Comparative molecular docking analysis indicated that prodigiosin exhibits a good binding affinity toward these selected drug targets.
- 20 September 2023
- Published by MDPI AG in Antibiotics
- Vol. 12 (9) , 1466
Open AccessIsolation, Identification, and Antibacterial Properties of Prodigiosin, a Bioactive Product Produced by a New Serratia marcescens JSSCPM1 Strain: Exploring the Biosynthetic Gene Clusters of Serratia Species for Biological Applications
Prodigiosin pigment has high medicinal value, so exploring this compound is a top priority. This report presents a prodigiosin bioactive compound isolated from Serratia marcescens JSSCPM1, a new strain. The purification process of this compound involves the application of different chromatographic methods, including UV-visible spectroscopy, high-performance liquid chromatography (HPLC), and liquid chromatography–mass spectrometry (LC/MS). Subsequent analysis was performed using nuclear magnetic resonance (NMR) to achieve a deeper understanding of the compound’s structure. Finally, through a comprehensive review of the existing literature, the structural composition of the isolated bioactive compound was found to correspond to that of the well-known compound prodigiosin. The isolated prodigiosin compound was screened for antibacterial activity against both Gram-positive and Gram-negative bacteria. The compound inhibited the growth of Gram-negative bacterial strains compared with Gram-positive bacterial strains. It showed a maximum minimum inhibitory concentration against Escherichia coli NCIM 2065 at a 15.9 ± 0.31 μg/mL concentration. The potential binding capabilities between prodigiosin and the OmpF porin proteins (4GCS, 4GCP, and 4GCQ) were determined using in silico studies, which are generally the primary targets of different antibiotics. Comparative molecular docking analysis indicated that prodigiosin exhibits a good binding affinity toward these selected drug targets.
- Open Access
- 21 April 2023
- Published by Journal of Pure and Applied Microbiology in Journal of Pure and Applied Microbiology
- Vol. 17 (2) , 900-910
The Emerging Paradigm of Antimicrobial Resistance in Surgical Site Infections of the Nilgiris Region
The rise of multidrug-resistant bacterial species in hospitals becomes a global challenge for surgeons who treat healthcare-associated infections. This study aimed to identify the pathogens involved in surgical site infections (SSI) as well as the prevalence of antibiotic resistant bacteria in the Nilgiris region. A hospital-based retrospective study was conducted for three years, at Microbiology Laboratory, the Govt. Medical College Hospital, where the clinical samples were collected, cultured, and identified. Antibiotic susceptibility was assessed using Kirby Bauer’s disc diffusion method. Out of 513 pus samples (from SSI), 242 (47%) have shown positive microbial growth. These isolates were evaluated for antimicrobial resistance using 20 antibiotics belonging to different groups. Staphylococcus aureus was found to be more prominent (69%), followed by Enterococcus species (14.5%) and Streptococcus species (10.3%). Other species like Proteus species, Klebsiella species, Escherichia coli, and Pseudomonas aeruginosa account for less than 2%. These results clearly indicate that Staphylococcus aureus was the leading cause of surgical site infections. Among the antibiotics studied, Staphylococcus aureus was found to be more resistant to Penicillin G (84%) followed by Ampicillin (23%). The high rate of antibiotic resistance highlighted the need for an antibiotic policy that encourages more rational use of antibiotics.
- 21 April 2023
- Published by Journal of Pure and Applied Microbiology in Journal of Pure and Applied Microbiology
- Vol. 17 (2) , 900-910
Open AccessThe Emerging Paradigm of Antimicrobial Resistance in Surgical Site Infections of the Nilgiris Region
The rise of multidrug-resistant bacterial species in hospitals becomes a global challenge for surgeons who treat healthcare-associated infections. This study aimed to identify the pathogens involved in surgical site infections (SSI) as well as the prevalence of antibiotic resistant bacteria in the Nilgiris region. A hospital-based retrospective study was conducted for three years, at Microbiology Laboratory, the Govt. Medical College Hospital, where the clinical samples were collected, cultured, and identified. Antibiotic susceptibility was assessed using Kirby Bauer’s disc diffusion method. Out of 513 pus samples (from SSI), 242 (47%) have shown positive microbial growth. These isolates were evaluated for antimicrobial resistance using 20 antibiotics belonging to different groups. Staphylococcus aureus was found to be more prominent (69%), followed by Enterococcus species (14.5%) and Streptococcus species (10.3%). Other species like Proteus species, Klebsiella species, Escherichia coli, and Pseudomonas aeruginosa account for less than 2%. These results clearly indicate that Staphylococcus aureus was the leading cause of surgical site infections. Among the antibiotics studied, Staphylococcus aureus was found to be more resistant to Penicillin G (84%) followed by Ampicillin (23%). The high rate of antibiotic resistance highlighted the need for an antibiotic policy that encourages more rational use of antibiotics.
- Open Access
- 9 July 2020
- Published by GP Innovations Pvt. Ltd. in International Journal of Research in Pharmaceutical Sciences
- Vol. 11 (3) , 4359-4364
Identification of a novel inhibitor for the Bromodomain (BRD4) through a receptor-based drug discovery approach
Recently, the demands on the drug discovery process have increased drastically because of the need to apprehend a novel target which might be both pertinent to cause disease and chemically tractable. The emergence of bioinformatics and computer strategies have given room to analyse conditions at the molecular level. The present work was to perform a molecular docking analysis and ADMET study of different δ-carboline derivatives with bromodomain (BRD4) receptor using receptor-based drug discovery approach. Based on the literature, 60 compounds were designed and subjected to molecular docking for the inhibition of brd4 receptor. The results showed that Compound 34 received the highest binding affinity with BRD4 receptor. Hence eight compounds were selected based on docked pose determined using AutoDock/Vina with the minimal energy of above -5.1. Then ADMET study was carried, in that, all the eight compounds had middle to high BBB permeability. During metabolism, all compounds except compounds 37, 42 and 47 showed no inhibition of CYP2C99 in the liver. Analysis of drug-likeness profile showed almost all compounds eligible in CMC rule, violation rule of CMC, MDDR rule with the value of 1 and violations of WDI showed 0 value. Such findings strongly implied that derivatives of δ-carboline could serve as lead molecules to inhibit BRD4, and this could lead to the future development of the right candidate for cancer research.
- 9 July 2020
- Published by GP Innovations Pvt. Ltd. in International Journal of Research in Pharmaceutical Sciences
- Vol. 11 (3) , 4359-4364
Open AccessIdentification of a novel inhibitor for the Bromodomain (BRD4) through a receptor-based drug discovery approach
Recently, the demands on the drug discovery process have increased drastically because of the need to apprehend a novel target which might be both pertinent to cause disease and chemically tractable. The emergence of bioinformatics and computer strategies have given room to analyse conditions at the molecular level. The present work was to perform a molecular docking analysis and ADMET study of different δ-carboline derivatives with bromodomain (BRD4) receptor using receptor-based drug discovery approach. Based on the literature, 60 compounds were designed and subjected to molecular docking for the inhibition of brd4 receptor. The results showed that Compound 34 received the highest binding affinity with BRD4 receptor. Hence eight compounds were selected based on docked pose determined using AutoDock/Vina with the minimal energy of above -5.1. Then ADMET study was carried, in that, all the eight compounds had middle to high BBB permeability. During metabolism, all compounds except compounds 37, 42 and 47 showed no inhibition of CYP2C99 in the liver. Analysis of drug-likeness profile showed almost all compounds eligible in CMC rule, violation rule of CMC, MDDR rule with the value of 1 and violations of WDI showed 0 value. Such findings strongly implied that derivatives of δ-carboline could serve as lead molecules to inhibit BRD4, and this could lead to the future development of the right candidate for cancer research.
- Open Access
- 9 July 2020
- Published by GP Innovations Pvt. Ltd. in International Journal of Research in Pharmaceutical Sciences
- Vol. 11 (3) , 3563-3568
In vitro bioassessment of novel δ- carboline derivatives as an antiproliferative agent
Several carboline derivatives are anticancer agents and studied for antiproliferative action against various cancer cells. Based on the preliminary analysis using insilico strategies, we have selected eight compounds for the study. All compounds have been synthesised and characterised for their purity and chemical composition. Antiproliferative activity was assessed by insilico Carcinogenicity assay, Cytotoxicity analysis by sulphorhodamine B, Antiproliferation assay and DNA damage analysis. The cytotoxic effects of the CH5, CH17, CH29, CH34, CH37, CH39, CH42 and CH47 on Vero, HeLa, A549, BRL3A, HCT116, and MCF7 were determined using the SRB assay. CH5, CH34, CH37 and CH42 was the most potent cytotoxic towards HCT116 cells with CTC50 value of 62.1±0.19, 47.1±0.41, 78.5±1.26 and 32.1±1.11 µg/ml respectively. The assay revealed a noticeable reduction in cell number for CH5 and CH37 tested except CH34 and CH42. CH5 and CH37 observed cytotoxic effects were found to destroy the cells according to time, and cell viability decreased with that time length. To learn their role in cell death, CH5 and CH37 were therefore taken up for a further screening. This study suggested that CH5 and CH37 had a separate mechanism of action to kill and that in the cell line. Such results will provide enrichment of scientific knowledge on the molecular mechanism and target therapies of CH5 and CH37, thereby potentially helpful for patients with Colon cancer.
- 9 July 2020
- Published by GP Innovations Pvt. Ltd. in International Journal of Research in Pharmaceutical Sciences
- Vol. 11 (3) , 3563-3568
Open AccessIn vitro bioassessment of novel δ- carboline derivatives as an antiproliferative agent
Several carboline derivatives are anticancer agents and studied for antiproliferative action against various cancer cells. Based on the preliminary analysis using insilico strategies, we have selected eight compounds for the study. All compounds have been synthesised and characterised for their purity and chemical composition. Antiproliferative activity was assessed by insilico Carcinogenicity assay, Cytotoxicity analysis by sulphorhodamine B, Antiproliferation assay and DNA damage analysis. The cytotoxic effects of the CH5, CH17, CH29, CH34, CH37, CH39, CH42 and CH47 on Vero, HeLa, A549, BRL3A, HCT116, and MCF7 were determined using the SRB assay. CH5, CH34, CH37 and CH42 was the most potent cytotoxic towards HCT116 cells with CTC50 value of 62.1±0.19, 47.1±0.41, 78.5±1.26 and 32.1±1.11 µg/ml respectively. The assay revealed a noticeable reduction in cell number for CH5 and CH37 tested except CH34 and CH42. CH5 and CH37 observed cytotoxic effects were found to destroy the cells according to time, and cell viability decreased with that time length. To learn their role in cell death, CH5 and CH37 were therefore taken up for a further screening. This study suggested that CH5 and CH37 had a separate mechanism of action to kill and that in the cell line. Such results will provide enrichment of scientific knowledge on the molecular mechanism and target therapies of CH5 and CH37, thereby potentially helpful for patients with Colon cancer.