European review for medical and pharmacological sciences, 2011
BACKGROUND AND OBJECTIVES "In all things of nature there is something of the marvelous"... more BACKGROUND AND OBJECTIVES "In all things of nature there is something of the marvelous". In the present study the anti-hyperglycemic and anti-oxidative potential of aqueous extract of Trigonella foenum graceum (TFG), a traditional medicinal herb was assessed in liver and WBC of alloxan induced diabetic rats. Free radicals can cause oxidative damage, which is balanced by the antioxidants. This has been implicated in aging, and diseases such as diabetes and other chronic conditions. MATERIAL AND METHODS TFG extract was administered orally [500 (LM) and 1000 mg/kg body weight (HM)] for six weeks. The effect of TFG on blood glucose were studied and the levels of lipid peroxidation [MDA (Malondialdehyde)] and antioxidant enzymes [SOD (Superoxide dismutase), GPx (Reduced Glutathione peroxidase)] were estimated and compared with standard drugs glibenclamide and insulin. RESULTS Treatment with TFG, insulin and glibenclamide resulted in significantly reduced blood glucose in LM (8....
Punica granatum L. , ( family Lythraceae) (Pomegranate) is a shrub which attains a height of abou... more Punica granatum L. , ( family Lythraceae) (Pomegranate) is a shrub which attains a height of about 5-8 meters (Middha et al., 2013a). It is believed to have originated in Iran and is cultivated majorly in Meditterranean region, Indian subcontinent, Middle East, Central Asia, Northern Africa and tropical Africa (Akbarpour et al., 2009). The word pomegranate is derived from Latin word ‘pomum’ means ‘apple’ and ‘granatum’ means ‘seeded’. It is variously named thoroughout the globe like grenadine or grantapfel in German, granatapple in Swedish, grenade in French, granda in Spanish and dadim/dadima in India. Pomegranate is used widely in domestic as well as industrial purposes such as cooking, preparation of juice, baking, making of wine and other alcoholic beverages. The fruit is round consisting a crown in the base rendered from the calyx. The texture of the peel is stringy and sturdy, with the colour ranging between yellow to red
Department of Biochemistry, Maharani Lakshmi Ammanni College For Women, Malleswaram, Bangalore 56... more Department of Biochemistry, Maharani Lakshmi Ammanni College For Women, Malleswaram, Bangalore 560012, India * Corresponding author : Sushil Kumar Middha; Kumaun University, Bhimtal Campus, Nainital, Uttrakhand-263136, India; E-mail: sushil.middha@gmail.com; Phone: (+91)(01594)2248042, Fax: (+91)(01594)2248042 Dear Editor, Diabetes is a major epidemic chronic metabolic ailment worldwide (WHO, 2008). It is characterized by insufficiency of insulin secretion and/or action, insulin resistance, and ab-normal metabolism of glucose, lipid and protein (WHO, 2008; Middha et al., 2011). Today, diabetes has become a pandemic affecting approximately 5 % of people in both developed and developing countries. Globally, diabetes causes high mortality and is the second most common cause of death after cancer (Middha et al., 2012). According to the diabetes atlas, in 2025 India, China and the United States would gain region-wise emphasis as top three coun-tries with people suffering from diabetes (A...
Drug Repurposing (DR) is an alternative to the traditional drug discovery process. It is cost and... more Drug Repurposing (DR) is an alternative to the traditional drug discovery process. It is cost and time effective,with high returns and low-risk process that can tackle the increasing need for interventions for varied diseases and new outbreaks. Repurposing of old drugs for other diseases has gained wider attention, as there have been several old drugs approved by the FDA for new diseases. In the global emergency of COVID-19 pandemic, this is one of the strategies implemented in the repurposing of old anti-infective, anti-rheumatic and anti-thrombotic drugs. The goal of the current review is to elaborate the process of DR, its advantages, repurposed drugs for a plethora of disorders, and the evolution of related academic publications. Further, detailed are the computational approaches: literature mining and semantic inference, network-based drug repositioning, signature matching, retrospective clinical analysis, molecular docking and experimental phenotypic screening. We discuss the ...
Introduction: Myrica nagi Thunb. (family Myricaceae) are actinorhizal plants showing symbiotic in... more Introduction: Myrica nagi Thunb. (family Myricaceae) are actinorhizal plants showing symbiotic interaction with Frankia. Inhibition of cyclooxygenase-2 (COX-2) enzyme is known to be significant in preventing inflammation and in therapeutics. Objectives: Our principal focus was to identify COX-2 enzyme inhibitors, safer and natural anti-inflammatory compounds from M. nagi. Protein–ligand interaction has a significant role in structure-based drug design. Materials and Methods: Sixty-eight phytochemicals were therefore screened and evaluated for their binding energies with COX-2. These phytoconstituents were screened and analyzed for drug Likeliness along with Lipinski's rule of five. The X-ray crystallographic structure of the target COX-2 (protein data bank [PDB] ID: 4PH9), obtained from PDB, was docked with PubChem structures of phytochemicals using AutoDock 4.2 that uses Lamarckian genetic algorithm. Further, myricetin was subjected to in vitro anti-inflammatory assay using RAW-264.7 cell lines and inhibitory concentration (IC50) value was also determined. Results: The myricetin, myricitrin, and corchoionoside-C inhibited COX-2 with − 6.52, −4.94, and − 4.94 Kcal/mol binding energies, respectively, comparable to ibuprofen. Eventually, bioactivity score and absorption distribution metabolism excretion-toxicity properties showed considerable biological activities as G protein-coupled receptor, nuclear receptor, protease inhibitor, and enzyme inhibitors for myricetin, myricitrin, and corchoionoside-C phytochemicals. Molecular docking revealed hydrophobic interactions followed by four, nine, and four numbers of hydrogen bonds between myricetin, myricitrin, and corchoionoside-C, respectively, within the binding site of COX-2. Flavonol myricetin showed 112 μg/mL as IC50 value when it was subjected to in vitro cytotoxicity assay. These results clearly demonstrated that myricetin, myricitrin, and corchoionoside-C could act as highly potential COX-2 inhibitors. Therefore, in silico and in vitro studies revealed that of three best phytochemicals, myricetin could be promising candidate.
Efficacy of several plant extracts in the clinical research for modulating oxidative stress corre... more Efficacy of several plant extracts in the clinical research for modulating oxidative stress correlated with diabetes mellitus (DM) is well documented. In the present study, we investigated the in vitro antioxidant activity, toxicity, and anti-diabetic activity of methanolic extract of Hippophae salicifolia leaves in normal and alloxan-induced diabetic wistar rats. H. salicifolia leaves were found to be rich in antioxidants. The acute toxicity test of methanolic extract of H. salicifolia leaves revealed that the median lethal dose (LD50) was found to be 3.92 g/kg body weight in mice. Administration of H. salicifolia leaves at 200 mg/kg and 400 mg/kg in alloxan-induced diabetic rats illustrated significant reduction (22% and 39%, respectively) in fasting blood glucose compared to diabetic control. Both the doses were found to be effective when compared to diabetic rats. The Hippophae-treated diabetic rats showed significant increase in the endogenous antioxidant enzymes, superoxide dismutase (50% and 74%, respectively), glutathione peroxidase (57% and 41%, respectively) and decrease in malondialdehyde (33% and 15%, respectively) levels. These results suggested that the methanolic leaf extract of H. salicifolia enhanced the antioxidant defence against reactive oxygen species produced under hyperglycaemic conditions.
Latest evaluation and validation of cancer drugs and their targets has demonstrated the lack and ... more Latest evaluation and validation of cancer drugs and their targets has demonstrated the lack and inadequate development of new and better drugs, based on available protocols. Even though the specificity of drug targets is a great challenge in the pharmaco-proteomics field of cancer biology, for eradicating such hurdles and paving the way for the drugs of future, a novel step has been envisaged here to study the relation between drug target network and the corresponding drug network using the advanced concepts of proteomics and network biology. The literature mining was done for the collection of receptors and the ligands. About 1000 natural compounds were collected and out of those 300 molecules showed anti-cancer activity against colon cancer. Ligand Vs multiple receptor docking was done using the software Quantum 3.3.0; the results were further used for the designing of a well connected Protein Ligand Interaction (PLI) network of colon cancer. The obtained network is then extrapol...
The nutgrass, Cyperus rotundus L. (Family: Cyperaceae), is a colonial, perennial herb considered ... more The nutgrass, Cyperus rotundus L. (Family: Cyperaceae), is a colonial, perennial herb considered to have originated in India 2000 years ago and widely used in Ayurveda to treat several ailments. In addition to its prehistoric uses, it is used in several systems of medicine for treating variety of diseases. The synergistic actions of the Cyperus’ compounds have added advantage over that of a single constituent. In the past decade, numerous studies proved analgesic, anti-allergic, anti-arthritic, anti-candida, anti-cariogenic, anti-convulsant, anti-diarrheal, anti-emetic, anti-helminthic, anti-histamine, anti-hyperglycemic, anti-hypertensive, anti-inflammatory, anti-malarial, anti-obesity, antioxidant, anti-platelet, anti-pyretic, anti-ulcer, anti-viral, cardioprotective, cytoprotective, cytotoxic, gastroprotective, hepatoprotective, neuroprotective, ovicidal, and larvicidal, wound healing and inhibition of brain Na+ K+ ATPase activities of C. rotundus and its chemical constituents. However, the exact the mechanism of action is not very clear and requires further evaluation. These properties strongly suggest an extensive use of C. rotundus for clinical applications. In this review, we attempted to provide information about the pharmacological effects of Cyperus and its proposed mechanisms of actions.
L. (family Cyperaceae), native to India, is a multivalent medicinal plant widely used in conventi... more L. (family Cyperaceae), native to India, is a multivalent medicinal plant widely used in conventional medicine. The research reports on bioactive components from L. are scanty. The objective of the study was to optimize the best solvent system and bioprospect the possible phytochemicals in L. rhizome (CRR). The phytochemicals were extracted from the rhizomes of L. by successive Soxhlet technique with solvents of increasing polarity. The resultant extracts were analyzed for their total flavonoid content (TFC), total phenolic content (TPC), total proanthocyanidin content (TPAC), antioxidant potential, and inhibition of lipid peroxidation. The 70% acetone extract of CRR was analyzed using gas chromatography-mass spectrometry (GC-MS) for probable phytochemicals. The TPC, TFC, and TPAC estimates ranged from 0.036 ± 0.002 to 118.924 ± 5.946 μg/mg extract, 7.196 ± 0.359 to 200.654 ± 10.032 μg/mg extract, and 13.115 ± 0.656 to 45.901 ± 2.295 μg/mg extract, respectively. The quantities of TP...
Computer aided drug designing (CADD) has gained a wide popularity among biologists and chemists a... more Computer aided drug designing (CADD) has gained a wide popularity among biologists and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce cost, time and speed up the early stage development of biologically new active molecules. In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and enzyme as targets, types of CADD: Structure based drug designing (SBDD), ligand based drug designing (LBDD), Pharmacophore based drug designing (PBDD) and fragment based drug designing (FBDD), theory behind the types of CADD and their applications. The review also focuses on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major role in identifying the drug like molecules. Currently in pharmaceutical sciences computational tools and software are exhibiting imperative role in the ...
The main aim of this scientific report was to investigate a series of phytochemicals in silico an... more The main aim of this scientific report was to investigate a series of phytochemicals in silico and the pharmacology of four plants found at higher altitude in the ginger family, Zingiberaceae (incl. Costaceae) from North-East India, particularly Sikkim. First, the goal was to determine the biological activities of the four herbs (used under Zingiberaceae family) using antioxidant assays to identify the best species. Second, previously reported compounds in litero were subsequently screened for their anticancerous activities using in silico methods. Using the methanolic extracts of herbs, quantitative detection of phytochemicals such as total phenols and total flavonoids was detected, and the free radical scavenging activity was also studied using 2,2-diphenyl-1-picryl-hydrazyl (DPPH) assay. Docking process was studied, using Discovery Studio version 3.5, to identify suitable molecules at the protein-binding sites through annealing and genetic simulation algorithms. Grids centered on...
With about 136 species, India is one among the richest countries in bamboo resources that help ma... more With about 136 species, India is one among the richest countries in bamboo resources that help mankind in more than 1500 diverse ways. Although the utilization of juvenile shoots of bamboo in tribal diet of Northeast India is a very old observable fact, its numerous health benefits and potentiality remains uncharted. Apart from being delicious, the bamboo shoots are also rich in minerals and nutrient components such as carbohydrates, proteins, fiber and are low in fat and sugar which could be helpful in mitigating the problem of malnutrition. Few studies also revealed the health benefits of bamboo shoots for the treatment of cancer and cardiovascular diseases, weight loss and to improve digestion. Over and above the nutritional values of different species of bamboo shoots, the increasing inclinations towards health awareness among the consumers have emphasized its utilization in modern diet as a health food for boosting the nutritional security. Thus, in the present review, the nutraceutical potentiality of bamboo shoots is explored alongside its various qualities.
Journal of biomolecular structure & dynamics, Jan 14, 2017
The G-coupled receptors seen on the cell surface are composites with a lipid bilayer. The chemoki... more The G-coupled receptors seen on the cell surface are composites with a lipid bilayer. The chemokines are kind of G-coupled receptor which majorly involved in the activation and downstream signalling of the cell. In general, many G-coupled receptors are lack of its 3D structure that become a hurdle in the drug designing process. In this study, comparative modelling of the CXCR3 receptor was carried out, structure evaluation was done using various tools and software's. Additionally, molecular dynamics and docking were performed to prove the structural quality and architecture. Interestingly, the studies like toggle switch mechanism, lipid dynamics, virtual screening were carried out to find the potent antagonist for the CXCR3 receptor. During virtual screening 14303 similar molecules were retrieved among them only four compounds have an ability to interact with a crucial amino acid residue of an antagonist. Hence, these screened compounds can serve as a drug candidate for a CXCR3 ...
European review for medical and pharmacological sciences, 2011
BACKGROUND AND OBJECTIVES "In all things of nature there is something of the marvelous"... more BACKGROUND AND OBJECTIVES "In all things of nature there is something of the marvelous". In the present study the anti-hyperglycemic and anti-oxidative potential of aqueous extract of Trigonella foenum graceum (TFG), a traditional medicinal herb was assessed in liver and WBC of alloxan induced diabetic rats. Free radicals can cause oxidative damage, which is balanced by the antioxidants. This has been implicated in aging, and diseases such as diabetes and other chronic conditions. MATERIAL AND METHODS TFG extract was administered orally [500 (LM) and 1000 mg/kg body weight (HM)] for six weeks. The effect of TFG on blood glucose were studied and the levels of lipid peroxidation [MDA (Malondialdehyde)] and antioxidant enzymes [SOD (Superoxide dismutase), GPx (Reduced Glutathione peroxidase)] were estimated and compared with standard drugs glibenclamide and insulin. RESULTS Treatment with TFG, insulin and glibenclamide resulted in significantly reduced blood glucose in LM (8....
Punica granatum L. , ( family Lythraceae) (Pomegranate) is a shrub which attains a height of abou... more Punica granatum L. , ( family Lythraceae) (Pomegranate) is a shrub which attains a height of about 5-8 meters (Middha et al., 2013a). It is believed to have originated in Iran and is cultivated majorly in Meditterranean region, Indian subcontinent, Middle East, Central Asia, Northern Africa and tropical Africa (Akbarpour et al., 2009). The word pomegranate is derived from Latin word ‘pomum’ means ‘apple’ and ‘granatum’ means ‘seeded’. It is variously named thoroughout the globe like grenadine or grantapfel in German, granatapple in Swedish, grenade in French, granda in Spanish and dadim/dadima in India. Pomegranate is used widely in domestic as well as industrial purposes such as cooking, preparation of juice, baking, making of wine and other alcoholic beverages. The fruit is round consisting a crown in the base rendered from the calyx. The texture of the peel is stringy and sturdy, with the colour ranging between yellow to red
Department of Biochemistry, Maharani Lakshmi Ammanni College For Women, Malleswaram, Bangalore 56... more Department of Biochemistry, Maharani Lakshmi Ammanni College For Women, Malleswaram, Bangalore 560012, India * Corresponding author : Sushil Kumar Middha; Kumaun University, Bhimtal Campus, Nainital, Uttrakhand-263136, India; E-mail: sushil.middha@gmail.com; Phone: (+91)(01594)2248042, Fax: (+91)(01594)2248042 Dear Editor, Diabetes is a major epidemic chronic metabolic ailment worldwide (WHO, 2008). It is characterized by insufficiency of insulin secretion and/or action, insulin resistance, and ab-normal metabolism of glucose, lipid and protein (WHO, 2008; Middha et al., 2011). Today, diabetes has become a pandemic affecting approximately 5 % of people in both developed and developing countries. Globally, diabetes causes high mortality and is the second most common cause of death after cancer (Middha et al., 2012). According to the diabetes atlas, in 2025 India, China and the United States would gain region-wise emphasis as top three coun-tries with people suffering from diabetes (A...
Drug Repurposing (DR) is an alternative to the traditional drug discovery process. It is cost and... more Drug Repurposing (DR) is an alternative to the traditional drug discovery process. It is cost and time effective,with high returns and low-risk process that can tackle the increasing need for interventions for varied diseases and new outbreaks. Repurposing of old drugs for other diseases has gained wider attention, as there have been several old drugs approved by the FDA for new diseases. In the global emergency of COVID-19 pandemic, this is one of the strategies implemented in the repurposing of old anti-infective, anti-rheumatic and anti-thrombotic drugs. The goal of the current review is to elaborate the process of DR, its advantages, repurposed drugs for a plethora of disorders, and the evolution of related academic publications. Further, detailed are the computational approaches: literature mining and semantic inference, network-based drug repositioning, signature matching, retrospective clinical analysis, molecular docking and experimental phenotypic screening. We discuss the ...
Introduction: Myrica nagi Thunb. (family Myricaceae) are actinorhizal plants showing symbiotic in... more Introduction: Myrica nagi Thunb. (family Myricaceae) are actinorhizal plants showing symbiotic interaction with Frankia. Inhibition of cyclooxygenase-2 (COX-2) enzyme is known to be significant in preventing inflammation and in therapeutics. Objectives: Our principal focus was to identify COX-2 enzyme inhibitors, safer and natural anti-inflammatory compounds from M. nagi. Protein–ligand interaction has a significant role in structure-based drug design. Materials and Methods: Sixty-eight phytochemicals were therefore screened and evaluated for their binding energies with COX-2. These phytoconstituents were screened and analyzed for drug Likeliness along with Lipinski's rule of five. The X-ray crystallographic structure of the target COX-2 (protein data bank [PDB] ID: 4PH9), obtained from PDB, was docked with PubChem structures of phytochemicals using AutoDock 4.2 that uses Lamarckian genetic algorithm. Further, myricetin was subjected to in vitro anti-inflammatory assay using RAW-264.7 cell lines and inhibitory concentration (IC50) value was also determined. Results: The myricetin, myricitrin, and corchoionoside-C inhibited COX-2 with − 6.52, −4.94, and − 4.94 Kcal/mol binding energies, respectively, comparable to ibuprofen. Eventually, bioactivity score and absorption distribution metabolism excretion-toxicity properties showed considerable biological activities as G protein-coupled receptor, nuclear receptor, protease inhibitor, and enzyme inhibitors for myricetin, myricitrin, and corchoionoside-C phytochemicals. Molecular docking revealed hydrophobic interactions followed by four, nine, and four numbers of hydrogen bonds between myricetin, myricitrin, and corchoionoside-C, respectively, within the binding site of COX-2. Flavonol myricetin showed 112 μg/mL as IC50 value when it was subjected to in vitro cytotoxicity assay. These results clearly demonstrated that myricetin, myricitrin, and corchoionoside-C could act as highly potential COX-2 inhibitors. Therefore, in silico and in vitro studies revealed that of three best phytochemicals, myricetin could be promising candidate.
Efficacy of several plant extracts in the clinical research for modulating oxidative stress corre... more Efficacy of several plant extracts in the clinical research for modulating oxidative stress correlated with diabetes mellitus (DM) is well documented. In the present study, we investigated the in vitro antioxidant activity, toxicity, and anti-diabetic activity of methanolic extract of Hippophae salicifolia leaves in normal and alloxan-induced diabetic wistar rats. H. salicifolia leaves were found to be rich in antioxidants. The acute toxicity test of methanolic extract of H. salicifolia leaves revealed that the median lethal dose (LD50) was found to be 3.92 g/kg body weight in mice. Administration of H. salicifolia leaves at 200 mg/kg and 400 mg/kg in alloxan-induced diabetic rats illustrated significant reduction (22% and 39%, respectively) in fasting blood glucose compared to diabetic control. Both the doses were found to be effective when compared to diabetic rats. The Hippophae-treated diabetic rats showed significant increase in the endogenous antioxidant enzymes, superoxide dismutase (50% and 74%, respectively), glutathione peroxidase (57% and 41%, respectively) and decrease in malondialdehyde (33% and 15%, respectively) levels. These results suggested that the methanolic leaf extract of H. salicifolia enhanced the antioxidant defence against reactive oxygen species produced under hyperglycaemic conditions.
Latest evaluation and validation of cancer drugs and their targets has demonstrated the lack and ... more Latest evaluation and validation of cancer drugs and their targets has demonstrated the lack and inadequate development of new and better drugs, based on available protocols. Even though the specificity of drug targets is a great challenge in the pharmaco-proteomics field of cancer biology, for eradicating such hurdles and paving the way for the drugs of future, a novel step has been envisaged here to study the relation between drug target network and the corresponding drug network using the advanced concepts of proteomics and network biology. The literature mining was done for the collection of receptors and the ligands. About 1000 natural compounds were collected and out of those 300 molecules showed anti-cancer activity against colon cancer. Ligand Vs multiple receptor docking was done using the software Quantum 3.3.0; the results were further used for the designing of a well connected Protein Ligand Interaction (PLI) network of colon cancer. The obtained network is then extrapol...
The nutgrass, Cyperus rotundus L. (Family: Cyperaceae), is a colonial, perennial herb considered ... more The nutgrass, Cyperus rotundus L. (Family: Cyperaceae), is a colonial, perennial herb considered to have originated in India 2000 years ago and widely used in Ayurveda to treat several ailments. In addition to its prehistoric uses, it is used in several systems of medicine for treating variety of diseases. The synergistic actions of the Cyperus’ compounds have added advantage over that of a single constituent. In the past decade, numerous studies proved analgesic, anti-allergic, anti-arthritic, anti-candida, anti-cariogenic, anti-convulsant, anti-diarrheal, anti-emetic, anti-helminthic, anti-histamine, anti-hyperglycemic, anti-hypertensive, anti-inflammatory, anti-malarial, anti-obesity, antioxidant, anti-platelet, anti-pyretic, anti-ulcer, anti-viral, cardioprotective, cytoprotective, cytotoxic, gastroprotective, hepatoprotective, neuroprotective, ovicidal, and larvicidal, wound healing and inhibition of brain Na+ K+ ATPase activities of C. rotundus and its chemical constituents. However, the exact the mechanism of action is not very clear and requires further evaluation. These properties strongly suggest an extensive use of C. rotundus for clinical applications. In this review, we attempted to provide information about the pharmacological effects of Cyperus and its proposed mechanisms of actions.
L. (family Cyperaceae), native to India, is a multivalent medicinal plant widely used in conventi... more L. (family Cyperaceae), native to India, is a multivalent medicinal plant widely used in conventional medicine. The research reports on bioactive components from L. are scanty. The objective of the study was to optimize the best solvent system and bioprospect the possible phytochemicals in L. rhizome (CRR). The phytochemicals were extracted from the rhizomes of L. by successive Soxhlet technique with solvents of increasing polarity. The resultant extracts were analyzed for their total flavonoid content (TFC), total phenolic content (TPC), total proanthocyanidin content (TPAC), antioxidant potential, and inhibition of lipid peroxidation. The 70% acetone extract of CRR was analyzed using gas chromatography-mass spectrometry (GC-MS) for probable phytochemicals. The TPC, TFC, and TPAC estimates ranged from 0.036 ± 0.002 to 118.924 ± 5.946 μg/mg extract, 7.196 ± 0.359 to 200.654 ± 10.032 μg/mg extract, and 13.115 ± 0.656 to 45.901 ± 2.295 μg/mg extract, respectively. The quantities of TP...
Computer aided drug designing (CADD) has gained a wide popularity among biologists and chemists a... more Computer aided drug designing (CADD) has gained a wide popularity among biologists and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce cost, time and speed up the early stage development of biologically new active molecules. In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and enzyme as targets, types of CADD: Structure based drug designing (SBDD), ligand based drug designing (LBDD), Pharmacophore based drug designing (PBDD) and fragment based drug designing (FBDD), theory behind the types of CADD and their applications. The review also focuses on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major role in identifying the drug like molecules. Currently in pharmaceutical sciences computational tools and software are exhibiting imperative role in the ...
The main aim of this scientific report was to investigate a series of phytochemicals in silico an... more The main aim of this scientific report was to investigate a series of phytochemicals in silico and the pharmacology of four plants found at higher altitude in the ginger family, Zingiberaceae (incl. Costaceae) from North-East India, particularly Sikkim. First, the goal was to determine the biological activities of the four herbs (used under Zingiberaceae family) using antioxidant assays to identify the best species. Second, previously reported compounds in litero were subsequently screened for their anticancerous activities using in silico methods. Using the methanolic extracts of herbs, quantitative detection of phytochemicals such as total phenols and total flavonoids was detected, and the free radical scavenging activity was also studied using 2,2-diphenyl-1-picryl-hydrazyl (DPPH) assay. Docking process was studied, using Discovery Studio version 3.5, to identify suitable molecules at the protein-binding sites through annealing and genetic simulation algorithms. Grids centered on...
With about 136 species, India is one among the richest countries in bamboo resources that help ma... more With about 136 species, India is one among the richest countries in bamboo resources that help mankind in more than 1500 diverse ways. Although the utilization of juvenile shoots of bamboo in tribal diet of Northeast India is a very old observable fact, its numerous health benefits and potentiality remains uncharted. Apart from being delicious, the bamboo shoots are also rich in minerals and nutrient components such as carbohydrates, proteins, fiber and are low in fat and sugar which could be helpful in mitigating the problem of malnutrition. Few studies also revealed the health benefits of bamboo shoots for the treatment of cancer and cardiovascular diseases, weight loss and to improve digestion. Over and above the nutritional values of different species of bamboo shoots, the increasing inclinations towards health awareness among the consumers have emphasized its utilization in modern diet as a health food for boosting the nutritional security. Thus, in the present review, the nutraceutical potentiality of bamboo shoots is explored alongside its various qualities.
Journal of biomolecular structure & dynamics, Jan 14, 2017
The G-coupled receptors seen on the cell surface are composites with a lipid bilayer. The chemoki... more The G-coupled receptors seen on the cell surface are composites with a lipid bilayer. The chemokines are kind of G-coupled receptor which majorly involved in the activation and downstream signalling of the cell. In general, many G-coupled receptors are lack of its 3D structure that become a hurdle in the drug designing process. In this study, comparative modelling of the CXCR3 receptor was carried out, structure evaluation was done using various tools and software's. Additionally, molecular dynamics and docking were performed to prove the structural quality and architecture. Interestingly, the studies like toggle switch mechanism, lipid dynamics, virtual screening were carried out to find the potent antagonist for the CXCR3 receptor. During virtual screening 14303 similar molecules were retrieved among them only four compounds have an ability to interact with a crucial amino acid residue of an antagonist. Hence, these screened compounds can serve as a drug candidate for a CXCR3 ...
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