Browsing by Author "Kajari, Das"

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THE ARTIFICIAL NEURAL NETWORK SELECTS SACCHARIDES FROM NATURAL SOURCES A PROMISE FOR POTENTIAL FIMH INHIBITOR TO PREVENT UTI INFECTIONS
(Springer Link, 2024-05) Menamadathil, Dhanalakshmi; Medha, Pandya; Damodaran, Sruthi; Rajappan Jinuraj, K; Kajari, Das; Ayushman, Gadnayak; Sushma, Dave; Muthulakshmi Andal, N
The major challenge in the development of affordable medicines from natural sources is the unavailability of logical protocols to explain their mechanism of action in biological targets. FimH (Type 1 fimbrin with D-mannose specific adhesion property), a lectin on E. coli cell surface is a promising target to combat the urinary tract infection (UTI). The present study aimed at predicting the inhibitory capacity of saccharides on FimH. As mannosides are considered FimH inhibitors, the readily accessible saccharides from the PubChem collection were utilized. The artificial neural networks (ANN)-based machine learning algorithm Self-organizing map (SOM) has been successfully employed in predicting active molecules as they could discover relationships through self-organization for the ligand-based virtual screening. Docking was used for the structure-based virtual screening and molecular dynamic simulation for validation. The result revealed that the predicted molecules malonyl hexose and mannosyl glucosyl glycerate exhibit exactly similar binding interactions and better docking scores as that of the reference bioassay active, heptyl mannose. The pharmacokinetic profile matches that of the selected bioflavonoids (quercetin malonyl hexose, kaempferol malonyl hexose) and has better values than the control drug bioflavonoid, monoxerutin. Thus, these two molecules can effectively inhibit type 1 fimbrial adhesin, as antibiotics against E. coli and can be explored as a prophylactic against UTIs. Moreover, this investigation can pave the way to the exploration of the potential benefits of plant-based treatments.
GRAPH THEORETICAL DESCRIPTORS DIFFERENTIATE D-MANNOSE ISOMERS IN THE PRINCIPAL COMPONENT PROPOSED FEATURE SPACE: A COMPUTATIONAL APPROACH
(Elsevier Ltd, 2024-07) Dhanalakshmi, M; Sruthi, D; Kajari, Das; Muhammed, Iqbal; Mohanan, V P; Sushma, Dave; Muthulakshmi Andal, N
The intricate nature of carbohydrates, particularly monosaccharides, stems from the existence of several chiral centers within their tertiary structures. Predicting and characterizing the molecular geometries and electrostatic landscapes of these substances is difficult due to their complex electrical properties. Moreover, these structures can display a substantial degree of conformational flexibility due to the presence of many rotatable bonds. Moreover, identifying and distinguishing between D and L enantiomers of monosaccharides presents a significant analytical obstacle since there is a need for empirically measurable properties that can distinguish them. This work uses Principal Component Analysis (PCA) to explore the chemical information included in 3D descriptors in order to comprehend the conformational space of d-Mannose stereoisomers. The isomers may be discriminated by utilizing 3D matrix-based indices, geometrical descriptors, and RDF descriptors. The isomers can be distinguished by descriptors, such as the Harary-like index from the reciprocal squared geometrical matrix (H_RG), Harary-like index from Coulomb matrix (H_Coulomb), Wiener-like index from Coulomb matrix (Wi_Coulomb), Wiener-like index from geometrical matrix (Wi_G), Graph energy from Coulomb matrix (SpAbs_Coulomb), Spectral absolute deviation from Coulomb matrix (SpAD_Coulomb), and Spectral positive sum from Coulomb matrix (SpPos_Coulomb). Among these descriptors, the first two, H_RG and H_Coulomb, perform the best in differentiation among the 3D-Matrix-Based Descriptors (3D-MBD) class. The results obtained from this study provide a significant chemical insight into the structural characteristics of the compounds inside the graph theoretical framework. These findings are likely to serve as the basis for developing new methods for analytical experiments.
GRAPH THEORETICAL DESCRIPTORS DIFFERENTIATE D-MANNOSE ISOMERS IN THE PRINCIPAL COMPONENT PROPOSED FEATURE SPACE: A COMPUTATIONAL APPROACH
(Elsevier Ltd, 2024-07) Dhanalakshmi, M; Sruthi, D; Kajari, Das; Muhammed, Iqbal; Mohanan, V P; Sushma, Dave; Muthulakshmi Andal, N
The intricate nature of carbohydrates, particularly monosaccharides, stems from the existence of several chiral centers within their tertiary structures. Predicting and characterizing the molecular geometries and electrostatic landscapes of these substances is difficult due to their complex electrical properties. Moreover, these structures can display a substantial degree of conformational flexibility due to the presence of many rotatable bonds. Moreover, identifying and distinguishing between D and L enantiomers of monosaccharides presents a significant analytical obstacle since there is a need for empirically measurable properties that can distinguish them. This work uses Principal Component Analysis (PCA) to explore the chemical information included in 3D descriptors in order to comprehend the conformational space of d-Mannose stereoisomers. The isomers may be discriminated by utilizing 3D matrix-based indices, geometrical descriptors, and RDF descriptors. The isomers can be distinguished by descriptors, such as the Harary-like index from the reciprocal squared geometrical matrix (H_RG), Harary-like index from Coulomb matrix (H_Coulomb), Wiener-like index from Coulomb matrix (Wi_Coulomb), Wiener-like index from geometrical matrix (Wi_G), Graph energy from Coulomb matrix (SpAbs_Coulomb), Spectral absolute deviation from Coulomb matrix (SpAD_Coulomb), and Spectral positive sum from Coulomb matrix (SpPos_Coulomb). Among these descriptors, the first two, H_RG and H_Coulomb, perform the best in differentiation among the 3D-Matrix-Based Descriptors (3D-MBD) class. The results obtained from this study provide a significant chemical insight into the structural characteristics of the compounds inside the graph theoretical framework. These findings are likely to serve as the basis for developing new methods for analytical experiments.
MANNOSE: A POTENTIAL SACCHARIDE CANDIDATE IN DISEASE MANAGEMENT
(Springer Link, 2023-01-20) Dhanalakshmi, M; Sruthi, D; Jinuraj, K R; Kajari, Das; Sushma, Dave; Muthulakshmi Andal, N; Jayashankar, Das
There are a plethora of antibiotic resistance cases and humans are marching towards another big survival test of evolution along with drastic climate change and infectious diseases. Ever since the first antibiotic [penicillin], and the myriad of vaccines, we were privileged to escape many infectious disease threats. The survival technique of pathogens seems rapidly changing and sometimes mimicking our own systems in such a perfect manner that we are left unarmed against them. Apart from searching for natural alternatives, repurposing existing drugs more effectively is becoming a familiar approach to new therapeutic opportunities. The ingenious use of revolutionary artificial intelligence-enabled drug discovery techniques is coping with the speed of such alterations. D-Mannose is a great hope as a nutraceutical in drug discovery, against CDG, diabetes, obesity, lung disease, and autoimmune diseases and recent findings of anti-tumor activity make it interesting along with its role in drug delivery enhancing techniques. A very unique work done in the present investigation is the collection of data from the ChEMBL database and presenting the targetable proteins on pathogens as well as on humans. It shows Mannose has 50 targets and the majority of them are on human beings. The structure and conformation of certain monosaccharides have a decisive role in receptor pathogen interactions and here we attempt to review the multifaceted roles of Mannose sugar, its targets associated with different diseases, as a natural molecule having many success stories as a drug and future hope for disease management.
MANNOSE: A POTENTIAL SACCHARIDE CANDIDATE IN DISEASE MANAGEMENT
(Springer US, 2023-01-20) Dhanalakshmi M; Sruthi D; Jinuraj K R; Kajari, Das; Sushma, Dave; Muthulakshmi Andal N; Jayashankar, Das
There are a plethora of antibiotic resistance cases and humans are marching towards another big survival test of evolution along with drastic climate change and infectious diseases. Ever since the first antibiotic [penicillin], and the myriad of vaccines, we were privileged to escape many infectious disease threats. The survival technique of pathogens seems rapidly changing and sometimes mimicking our own systems in such a perfect manner that we are left unarmed against them. Apart from searching for natural alternatives, repurposing existing drugs more effectively is becoming a familiar approach to new therapeutic opportunities. The ingenious use of revolutionary artificial intelligence-enabled drug discovery techniques is coping with the speed of such alterations. D-Mannose is a great hope as a nutraceutical in drug discovery, against CDG, diabetes, obesity, lung disease, and autoimmune diseases and recent findings of anti-tumor activity make it interesting along with its role in drug delivery enhancing techniques. A very unique work done in the present investigation is the collection of data from the ChEMBL database and presenting the targetable proteins on pathogens as well as on humans. It shows Mannose has 50 targets and the majority of them are on human beings. The structure and conformation of certain monosaccharides have a decisive role in receptor pathogen interactions and here we attempt to review the multifaceted roles of Mannose sugar, its targets associated with different diseases, as a natural molecule having many success stories as a drug and future hope for disease management.
MANNOSE: A POTENTIAL SACCHARIDE CANDIDATE IN DISEASE MANAGEMENT
(Medicinal Chemistry Research, 2023-01) Dhanalakshmi, M; Sruthi, D; Jinuraj, K R; Kajari, Das; Sushma, Dave; Muthulakshmi Andal, N; Jayashankar, Das
There are a plethora of antibiotic resistance cases and humans are marching towards another big survival test of evolution along with drastic climate change and infectious diseases. Ever since the first antibiotic [penicillin], and the myriad of vaccines, we were privileged to escape many infectious disease threats. The survival technique of pathogens seems rapidly changing and sometimes mimicking our own systems in such a perfect manner that we are left unarmed against them. Apart from searching for natural alternatives, repurposing existing drugs more effectively is becoming a familiar approach to new therapeutic opportunities. The ingenious use of revolutionary artificial intelligence-enabled drug discovery techniques is coping with the speed of such alterations. D-Mannose is a great hope as a nutraceutical in drug discovery, against CDG, diabetes, obesity, lung disease, and autoimmune diseases and recent findings of anti-tumor activity make it interesting along with its role in drug delivery enhancing techniques. A very unique work done in the present investigation is the collection of data from the ChEMBL database and presenting the targetable proteins on pathogens as well as on humans. It shows Mannose has 50 targets and the majority of them are on human beings. The structure and conformation of certain monosaccharides have a decisive role in receptor pathogen interactions and here we attempt to review the multifaceted roles of Mannose sugar, its targets associated with different diseases, as a natural molecule having many success stories as a drug and future hope for disease management.
MANNOSE: A POTENTIAL SACCHARIDE CANDIDATE IN DISEASE MANAGEMENT
(Springer Link, 2023-01-20) Dhanalakshmi, M; Sruthi, D; Jinuraj, K. R; Kajari, Das; Sushma, Dave; Muthulakshmi Andal, N; Jayashankar, Das
There are a plethora of antibiotic resistance cases and humans are marching towards another big survival test of evolution along with drastic climate change and infectious diseases. Ever since the first antibiotic [penicillin], and the myriad of vaccines, we were privileged to escape many infectious disease threats. The survival technique of pathogens seems rapidly changing and sometimes mimicking our own systems in such a perfect manner that we are left unarmed against them. Apart from searching for natural alternatives, repurposing existing drugs more effectively is becoming a familiar approach to new therapeutic opportunities. The ingenious use of revolutionary artificial intelligence-enabled drug discovery techniques is coping with the speed of such alterations. D-Mannose is a great hope as a nutraceutical in drug discovery, against CDG, diabetes, obesity, lung disease, and autoimmune diseases and recent findings of anti-tumor activity make it interesting along with its role in drug delivery enhancing techniques. A very unique work done in the present investigation is the collection of data from the ChEMBL database and presenting the targetable proteins on pathogens as well as on humans. It shows Mannose has 50 targets and the majority of them are on human beings. The structure and conformation of certain monosaccharides have a decisive role in receptor pathogen interactions and here we attempt to review the multifaceted roles of Mannose sugar, its targets associated with different diseases, as a natural molecule having many success stories as a drug and future hope for disease management.