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Article ; Online: In vitro

Gogoi, Neelutpal / Rudrapal, Mithun / Celik, Ismail / Kaishap, Partha Pratim / Chetia, Dipak

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–12

Abstract: As a part of our continuous effort to find new therapeutic agents from natural sources, the hydroalcoholic (1:1) extract ... ...

Abstract	As a part of our continuous effort to find new therapeutic agents from natural sources, the hydroalcoholic (1:1) extract of
Language	English
Publishing date	2023-11-17
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2283154
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Article ; Online: Validated High-Performance Thin-Layer Chromatography-Mass Spectrometry Method and Stability Study of Linalool in the Volatile Oil of the Rhizomes of Homalomena aromatica Schott.

Goswami, Ashis Kumar / Gogoi, Neelutpal / Sharma, Hemanta Kumar

Journal of chromatographic science

2022 Volume 61, Issue 3, Page(s) 269–278

Abstract: Homalomena aromatica is a herb of tremendous ethnomedicinal importance to various communities residing in northeast India. In this study, a high-performance thin-layer chromatography-based densitometric method was developed for identification, ... ...

Abstract	Homalomena aromatica is a herb of tremendous ethnomedicinal importance to various communities residing in northeast India. In this study, a high-performance thin-layer chromatography-based densitometric method was developed for identification, quantification and stability study of linalool. Mass spectrometry was hyphenated to HPTLC for streamlining the method. The stability of linalool was studied by analyzing the effect of acid, base, UV, sunlight, thermal stress and H2O2 on linalool. The chromatographic plates were developed to a height of 70 mm in toluene:ethyl acetate solvent system at a ratio of 9.5:0.5 and visualized with p-anisaldehyde reagent. The developed method was found to be precise, accurate and reproducible according to International Conference on Harmonization guidelines, and compact bands of linalool were observed at Rf of 0.351 ± 0.001. The content of linalool in the volatile oil of H. aromatica was found to be 58% v/v. By application of the hyphenated MS technique, linalool was identified at m/z 137, (M + H)+. It was observed that acidic pH has the highest effect on linalool with a percentage degradation of 65. The developed method can be used in the analysis and quality control of herbal materials and volatile oils containing linalool and quality control of rhizomes of H. aromatica.
MeSH term(s)	Oils, Volatile/analysis ; Chromatography, Thin Layer/methods ; Rhizome/chemistry ; Hydrogen Peroxide ; Mass Spectrometry
Chemical Substances	Oils, Volatile ; linalool (D81QY6I88E) ; Hydrogen Peroxide (BBX060AN9V)
Language	English
Publishing date	2022-03-25
Publishing country	United States
Document type	Journal Article
ZDB-ID	80141-0
ISSN	1945-239X ; 0021-9665
ISSN (online)	1945-239X
ISSN	0021-9665
DOI	10.1093/chromsci/bmac012
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Article ; Online: In Vivo and in Silico Based Evaluation of Antidiabetic Potential of an Isolated Flavonoid from Allium hookeri in Type 2 Diabetic Rat Model.

Singh, Khumanthem Deepak / Chetia, Dipak / Gogoi, Neelutpal / Gogoi, Bhaskarjyoti / Rudrapal, Mithun

Chemistry & biodiversity

2023 Volume 21, Issue 1, Page(s) e202301299

Abstract: Allium hookeri (F: Liliaceae), an indigenous plant of Manipur, India, is traditionally used to treat various diseases and disorders like diabetes, hypertension, and stomach ache. In our previous study, the methanol extract of the plant showed significant ...

Abstract	Allium hookeri (F: Liliaceae), an indigenous plant of Manipur, India, is traditionally used to treat various diseases and disorders like diabetes, hypertension, and stomach ache. In our previous study, the methanol extract of the plant showed significant antidiabetic potential in rats. In the present study, we evaluated the antidiabetic potential of a flavonoid compound named MEA isolated from the methanolic leaf extract of A. Hookeri in rats. Additionally, we assessed the compound's mode of action through the molecular docking study. The MEA reduced the blood glucose level from 317±12.8 to 99.4±6.67 mg/dl after 21 days of treatment. Besides, MEA also restored the body weights and other biochemical parameters including lipid profile significantly compared to the diabetic group (p<0.001). The histoarchitecture of the pancreatic tissues of the MEA treated group was also improved compared to the diabetic group. In the docking study, the compound showed good binding affinity in the active binding site of the two structures of pancreatic beta-cell SUR1 (Sulfonylurea Receptor 1) subunit with CDocker energy -31.556 kcal/mol and -39.703 kcal/mol, respectively. The compound MEA was found to be drug-like with non-carcinogenic, non-mutagenic and non-irritant properties. These findings indicate the antidiabetic potential of MEA, which might act by modulating the pancreatic beta-cell SUR1 subunit present in the K
MeSH term(s)	Rats ; Animals ; Hypoglycemic Agents/pharmacology ; Hypoglycemic Agents/therapeutic use ; Allium/chemistry ; Plant Extracts ; Flavonoids/pharmacology ; Flavonoids/therapeutic use ; Molecular Docking Simulation ; Diabetes Mellitus, Experimental/metabolism ; India ; Methanol ; Diabetes Mellitus, Type 2/drug therapy
Chemical Substances	Hypoglycemic Agents ; Plant Extracts ; Flavonoids ; Methanol (Y4S76JWI15)
Language	English
Publishing date	2023-12-04
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2139001-0
ISSN	1612-1880 ; 1612-1872
ISSN (online)	1612-1880
ISSN	1612-1872
DOI	10.1002/cbdv.202301299
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Article ; Online: In vitro antimalarial activity evaluation of two ethnomedicinal plants against chloroquine sensitive and resistant strains of Plasmodium falciparum

Neelutpal Gogoi / Bhaskarjyoti Gogoi / Dipak Chetia

Clinical Phytoscience, Vol 7, Iss 1, Pp 1-

2021 Volume 10

Abstract: Abstract Background In this study, we selected two medicinal plants Citrus maxima (Burm.) Merr. and Artemisia nilagirica (C.B. Clarke) Pamp. on the basis of their traditional use in the treatment of fever associated with malaria in Assam (India) and ... ...

Abstract	Abstract Background In this study, we selected two medicinal plants Citrus maxima (Burm.) Merr. and Artemisia nilagirica (C.B. Clarke) Pamp. on the basis of their traditional use in the treatment of fever associated with malaria in Assam (India) and evaluated their antimalarial potential against Plasmodium falciparum strains. Methods The properly processed plant parts of C. maxima (Burm.) Merr. and A. nilagirica (C.B. Clarke) Pamp. were extracted with different solvents from nonpolar to polar by cold maceration technique. After that antimalarial activities of the extracts were evaluated against both chloroquine sensitive (3D7) and resistant (RKL-9) strains of P. falciparum using Giemsa staining light microscopy technique. The most active extract(s) was further screened for cytotoxicity potential against murine macrophage RAW264.7 cell line using MTT assay. Then preliminary phytochemical screening and qualitative fingerprint analysis of the active extract(s) were done to check the presence of different secondary metabolites. Results From the in vitro study, the hydro-alcoholic extract of C. maxima (Burm.) Merr. and methanol extract of A. nilagirica (C.B. Clarke) Pamp. were found to be the most active against both 3D7 and RKL-9 strains. In the cytotoxicity study, the CC50 values of the active extracts were found to be > 100 μg/ml, which suggested the safety of the extracts. Then phytochemical and fingerprint analysis revealed the presence of various important plant secondary metabolites in both the extracts. Conclusion The findings of this study confirmed the presence of antimalarial potential of hydro-alcoholic extract of C. maxima (Burm.) Merr. and methanol extract of A. nilagirica (C.B. Clarke) Pamp without having any toxic effect. Both the extracts showed IC50 values below 5 μg/ml against 3D7 and RKL-9 strains.
Keywords	Malaria ; Plasmodium falciparum ; Citrus maxima (Burm.) Merr ; Artemisia nilagirica (C.B. Clarke) Pamp ; Cytotoxicity study ; herbal remedy ; Medicine ; R ; Homeopathy ; RX1-681
Subject code	500
Language	English
Publishing date	2021-05-01T00:00:00Z
Publisher	SpringerOpen
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease.

Gogoi, Neelutpal / Chowdhury, Purvita / Goswami, Ashis Kumar / Das, Aparoop / Chetia, Dipak / Gogoi, Bhaskarjyoti

Structural chemistry

2022 Volume 33, Issue 5, Page(s) 1409–1422

Abstract: Huge vaccination drives are underway around the world for the ongoing COVID-19 pandemic. However, the search for antiviral drugs is equally crucial. As new drug discovery is a time-consuming process, repurposing of existing drugs or developing drug ... ...

Abstract	Huge vaccination drives are underway around the world for the ongoing COVID-19 pandemic. However, the search for antiviral drugs is equally crucial. As new drug discovery is a time-consuming process, repurposing of existing drugs or developing drug candidates against SARS-CoV-2 will make the process faster. Considering this, 63 approved and developing antimalarial compounds were selected to screen against main protease (M Supplementary information: The online version contains supplementary material available at 10.1007/s11224-022-01916-0.
Language	English
Publishing date	2022-05-27
Publishing country	United States
Document type	Journal Article
ZDB-ID	2018832-8
ISSN	1572-9001 ; 1040-0400
ISSN (online)	1572-9001
ISSN	1040-0400
DOI	10.1007/s11224-022-01916-0
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Article: Dietary phytochemicals/nutrients as promising protector of breast cancer development: a comprehensive analysis.

Samanta, Suman Kumar / Choudhury, Paramita / Sarma, Partha Pratim / Gogoi, Bhaskarjyoti / Gogoi, Neelutpal / Devi, Rajlakshmi

Pharmacological reports : PR

2022 Volume 74, Issue 4, Page(s) 583–601

Abstract: Genetic change, particularly epigenetic alteration, is one of the imperative factors for sporadic breast cancer development in the worldwide population of women. The DNA methylation process is essential and natural for human cellular renewal and tissue ... ...

Abstract	Genetic change, particularly epigenetic alteration, is one of the imperative factors for sporadic breast cancer development in the worldwide population of women. The DNA methylation process is essential and natural for human cellular renewal and tissue homeostasis, but its dysregulation contributes to many pathological changes, including breast tumorigenesis. Chemopreventive agents mainly protect the abnormal DNA methylation either by hindering the division of pre-malignant cells or looming the DNA damage, which leads to malignancy. The present review article is about understanding the potential role of dietary phytochemicals in breast cancer prevention. Accordingly, a literature search of the published article until August 2021 has been performed. Further, we have investigated the binding affinity of different phytochemicals isolated from diverse dietary sources against the various oncogenic proteins related to breast cancer initiation to understand the common target(s) in breast cancer prevention mechanisms. Various small phytochemicals, especially dietary phytochemicals including sulforaphane, mahanine, resveratrol, linolenic acid, diallyl sulfide, benzyl/phenethyl isothiocyanate, etc. are being investigated as the chemopreventive agent to manage breast cancer development, and some of them have shown promising outcomes in the cited research. In this present review, we discuss the recent advancement in acceptance of such types of potential dietary phytochemicals as a chemopreventive agent against breast cancer development and their inner lining mechanism. The critical clinical trials and cohort studies have also been considered to understand the progress in contemporary perspectives.
MeSH term(s)	Anticarcinogenic Agents/pharmacology ; Breast Neoplasms/drug therapy ; Breast Neoplasms/prevention & control ; Female ; Humans ; Neoplasms/drug therapy ; Nutrients ; Phytochemicals/pharmacology ; Phytochemicals/therapeutic use
Chemical Substances	Anticarcinogenic Agents ; Phytochemicals
Language	English
Publishing date	2022-06-04
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2186248-5
ISSN	1734-1140
ISSN	1734-1140
DOI	10.1007/s43440-022-00373-0
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Article ; Online: Network pharmacology based high throughput screening for identification of multi targeted anti-diabetic compound from traditionally used plants.

Gogoi, Bhaskarjyoti / Gogoi, Dhrubajyoti / Gogoi, Neelutpal / Mahanta, Saurov / Buragohain, Alak K

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 17, Page(s) 8004–8017

Abstract: The incurable Type 2 diabetes mellitus (T2DM) has now been considered a pandemic with only supportive care in existence. Due to the adverse effects of available anti-diabetic drugs, there arises a great urgency to develop new drug molecules. One of the ... ...

Abstract	The incurable Type 2 diabetes mellitus (T2DM) has now been considered a pandemic with only supportive care in existence. Due to the adverse effects of available anti-diabetic drugs, there arises a great urgency to develop new drug molecules. One of the alternatives that can be considered for the treatment of T2DM are natural compounds from traditionally used herbal medicine. The present study undertakes, an integrated multidisciplinary concept of Network Pharmacology to evaluate the efficacy of potent anti-diabetic compound from traditionally used anti-diabetic plants of north east India and followed by DFT analysis. In the course of the study, 22 plant species were selected on the basis of their use in traditional medicine for the treatment of T2DM by various ethnic groups of the north eastern region of India. Initially, a library of 1053 compounds derived from these plants was generated. This was followed by network preparation between compounds and targets based on the docking result. The compounds having the best network property were considered for DFT analysis. We have identified that auraptene, a monoterpene coumarin for its activity in the management of Type 2 diabetes mellitus and deciphered its unexplored probable mechanisms. Molecular dynamics simulation of the ligand-protein complexes also reveals the stable binding of auraptene with the target proteins namely, Protein Kinase C θ, Glucocorticoid receptor, 11-β hydroxysteroid dehydrogenase 1 and Aldose Reductase, all of which form uniform interactions throughout the MD simulation trajectory. Therefore, this finding could provide new insights for the development of a new anti-diabetic drug.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Aldehyde Reductase ; Coumarins ; Diabetes Mellitus, Type 2/drug therapy ; Drugs, Chinese Herbal/chemistry ; Drugs, Chinese Herbal/therapeutic use ; High-Throughput Screening Assays ; Humans ; Hydroxysteroid Dehydrogenases ; Ligands ; Molecular Docking Simulation ; Monoterpenes ; Network Pharmacology ; Protein Kinase C-theta ; Receptors, Glucocorticoid
Chemical Substances	Coumarins ; Drugs, Chinese Herbal ; Ligands ; Monoterpenes ; Receptors, Glucocorticoid ; Hydroxysteroid Dehydrogenases (EC 1.1.-) ; Aldehyde Reductase (EC 1.1.1.21) ; Protein Kinase C-theta (EC 2.7.11.13)
Language	English
Publishing date	2021-03-26
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1905554
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Article ; Online: Multiple-targets Directed Screening of Flavonoid Compounds from

Gogoi, Neelutpal / Chetia, Dipak / Gogoi, Bhaskarjyoti / Das, Aparoop

Current computer-aided drug design

2019 Volume 17, Issue 1, Page(s) 69–82

Abstract: Background: Development of resistance by the malaria parasite Plasmodium falciparum has created challenges in the eradication of this deadly infectious disease. Hence newer strategies are adopted to combat this disease and simultaneously, new lead/hit ... ...

Abstract	Background: Development of resistance by the malaria parasite Plasmodium falciparum has created challenges in the eradication of this deadly infectious disease. Hence newer strategies are adopted to combat this disease and simultaneously, new lead/hit identification is going on worldwide to develop new chemotherapeutic agents against malaria. Objective: In this study, 44 flavonoids found mainly in the fruit juice of Citrus species having traditional use in malaria-associated fever were selected for in silico multiple-target directed screening against three vital targets of the parasite namely dihydroorotate dehydrogenase (PfDHODH), dihydrofolate reductase thymidine synthase (PfDHFR-TS) and plasma membrane P-type cation translocating ATPase (PfATP4) to find out new lead molecule(s). Methods: The in silico screening was carried out using different protocols of the Biovia Discovery Studio 2018 software and Network analyzer plugin of Cytoscape 3.6.0 followed by in vitro screening of the best lead. Results: After screening, CF8 or luteolin was found to have good binding affinity against PfDHODH and PfATP4 with -CDocker energy 42.2719 and 33.1447 with respect to their cocrystal ligands. These findings were also supported by structure-based pharmacophore, DFT (Density Functional Theory) study and finally by in vitro screening of the lead with IC50 values of 8.23 μm and 12.41 μm against 3D7 (chloroquine-sensitive) and RKL-9 (chloroquine-resistant) strain of P. falciparum, respectively. Conclusion: Our study found a moderately active lead molecule with the predicted mode of action which can be utilized to design some new derivatives with more safety and efficacy by targeting the two enzymes.
MeSH term(s)	Antimalarials/isolation & purification ; Antimalarials/pharmacology ; Chloroquine/pharmacology ; Citrus/chemistry ; Computer Simulation ; Density Functional Theory ; Drug Resistance ; Flavonoids/administration & dosage ; Flavonoids/isolation & purification ; Flavonoids/pharmacology ; Inhibitory Concentration 50 ; Malaria, Falciparum/drug therapy ; Malaria, Falciparum/parasitology ; Plasmodium falciparum/drug effects ; Plasmodium falciparum/enzymology
Chemical Substances	Antimalarials ; Flavonoids ; Chloroquine (886U3H6UFF)
Language	English
Publishing date	2019-12-26
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6697
ISSN (online)	1875-6697
DOI	10.2174/1573409916666191226103000
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Article ; Online: Expanding the therapeutic arsenal against cancer: a computational investigation of hybrid xanthone derivatives as selective Topoisomerase 2α ATPase inhibitors.

Gogoi, Urvashee / Gogoi, Neelutpal / Rajkhowa, Sanchaita / Khan, Shah Alam / Daffa Alla Omer Hajedris, Nisreen / Al-Hoshani, Nawal / Al-Shouli, Samia T / Das, Aparoop

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–30

Abstract: The DNA topoisomerase II (topo II) enzyme plays an important role in the replication, recombination, and repair of DNA. Despite their widespread applications in cancer therapy, new, selective, and potent topo II inhibitors with better pharmaceutical ... ...

Abstract	The DNA topoisomerase II (topo II) enzyme plays an important role in the replication, recombination, and repair of DNA. Despite their widespread applications in cancer therapy, new, selective, and potent topo II inhibitors with better pharmaceutical profiles are needed to handle drug resistance and severe adverse effects. In this respect, an array of 36 new anticancer compounds was designed based on a Xanthone core tethered to multifunctional Pyridine-amines and Imidazole scaffold
Language	English
Publishing date	2023-11-17
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2280723
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Article ; Online: In vitro Evaluation and Molecular Dynamics, DFT Guided Investigation of Antimalarial Activity of Ethnomedicinally used Coptis teeta Wall.

Goswami, Ashis Kumar / Sharma, Hemanta Kumar / Gogoi, Neelutpal / Kashyap, Ankita / Gogoi, Bhaskarjyoti

Combinatorial chemistry & high throughput screening

2021 Volume 25, Issue 2, Page(s) 292–306

Abstract: Background: Malaria is caused by different species of Plasmodium; among which P. falciparum is the most severe. Coptis teeta is an ethnomedicinal plant of enormous importance for tribes of northeast India.: Objective: In this study, the antimalarial ... ...

Abstract	Background: Malaria is caused by different species of Plasmodium; among which P. falciparum is the most severe. Coptis teeta is an ethnomedicinal plant of enormous importance for tribes of northeast India. Objective: In this study, the antimalarial activity of the methanol extracts of Coptis teeta was evaluated in vitro and lead identification was carried out via in silico study. Methods: On the basis of the in vitro results, in silico analysis by application of different modules of Discovery Studio 2018 was performed on multiple targets of P. falciparum taking into consideration some of the compounds reported from C. teeta. Results: The IC50 of the methanol extract of Coptis teeta was reported to be 0.08 μg/ml in 3D7 strain and 0.7 μg/ml in Dd2 strain of P. falciparum. From the docking study, noroxyhydrastatine was observed to have better binding affinity in comparison to chloroquine. The binding of noroxyhydrastinine with dihydroorotate dehydrogenase was further validated by molecular dynamics simulation and was observed to be significantly stable in comparison to the co-crystal inhibitor. During simulations, it was observed that noroxyhydrastinine retained the interactions, giving strong indications of its effectiveness against the P. falciparum proteins and stability in the binding pocket. From the Density-functional theory analysis, the bandgap energy of noroxyhydrastinine was found to be 0.186 Ha, indicating a favorable interaction. Conclusion: The in silico analysis as an addition to the in vitro results provides strong evidence of noroxyhydrastinine as an antimalarial agent.
MeSH term(s)	Antimalarials/chemistry ; Antimalarials/pharmacology ; Coptis/chemistry ; Molecular Dynamics Simulation ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Plasmodium falciparum
Chemical Substances	Antimalarials ; Plant Extracts
Language	English
Publishing date	2021-01-19
Publishing country	United Arab Emirates
Document type	Journal Article
ZDB-ID	2064785-2
ISSN	1875-5402 ; 1386-2073
ISSN (online)	1875-5402
ISSN	1386-2073
DOI	10.2174/1386207324666210118095503
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