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1.
Environ Monit Assess ; 195(11): 1389, 2023 Oct 31.
Article in English | MEDLINE | ID: mdl-37903916

ABSTRACT

Ensuring the classification of water bodies suitable for fish habitat is essential for animal preservation and commercial fish farming. However, existing supervised machine learning models for predicting water quality lack specificity regarding fish survival. This study addresses this limitation and presents a novel model for forecasting fish viability in open aquaculture ecosystems. The proposed model combines reinforcement learning through Q-learning and deep feed-forward neural networks, enabling it to capture intricate patterns and relationships in complex aquatic environments. Moreover, the model's reinforcement learning capability reduces the reliance on labeled data and offers potential for continuous improvement over time. By accurately classifying water bodies based on fish suitability, the proposed model provides valuable insights for sustainable aquaculture management and environmental conservation. Experimental results show a significantly improved accuracy of 96% for the proposed DQN-based model, outperforming existing Gaussian Naive Bayes (78%), Random Forest (86%), and K-Nearest Neighbors (92%) classifiers on the same dataset. These findings highlight the effectiveness of the proposed approach in forecasting fish viability and its potential to address the limitations of existing models.


Subject(s)
Ecosystem , Environmental Monitoring , Animals , Bayes Theorem , Neural Networks, Computer , Fishes , Fisheries
2.
Inflammopharmacology ; 31(2): 717-730, 2023 Apr.
Article in English | MEDLINE | ID: mdl-36933175

ABSTRACT

Alzheimer's disease (AD) is the leading cause of dementia, affecting millions of people worldwide. Oxidative stress contributes towards induction of neurodegeneration. It is one of the reasons behind initiation and progression of Alzheimer's disease. Understanding of oxidative balance and restoration of oxidative stress has demonstrated its effectiveness in the management of AD. Various natural and synthetic molecules have been found to be effective in different models of AD. Some clinical studies also support the use of antioxidants for prevention of neurodegeneration in AD. In this review we are summarizing the development of antioxidants to restrict oxidative stress induced neurodegeneration in AD.


Subject(s)
Alzheimer Disease , Antioxidants , Humans , Antioxidants/pharmacology , Antioxidants/therapeutic use , Antioxidants/metabolism , Alzheimer Disease/drug therapy , Alzheimer Disease/prevention & control , Oxidative Stress , Cognition
3.
Curr Comput Aided Drug Des ; 16(3): 281-294, 2020.
Article in English | MEDLINE | ID: mdl-31288729

ABSTRACT

BACKGROUND: Piperine or piperic acid was isolated from fruits of Piper nigrum and had been reported as pharmacological valuable bioactive constituents. Keeping in view, a series of piperic acid-based N heterocyclic's derivatives were synthesized and evaluated for antibacterial activity. All these prepared ligands were docked to study the molecular interactions and binding affinities against the protein PDB ID: 5 CDP. OBJECTIVE: To meet the real need of newer antibacterials, we designed and synthesized scaffolds with good antibacterial activity. The obtained antibacterials have been validated in terms of ligand-protein interaction and thus prove to build up as good drug candidates. METHODS: Antibacterial activity of the compounds were carried out against bacterial strains; three Grampositive and three Gram-negative bacterial strains using agar well diffusion method. In silico molecular docking studies were carried out using Glide (grid-based ligand docking) program incorporated in the Schrödinger molecular modeling package by Maestro 11.0. RESULTS: Compounds BC 28, BC 32, and BC 33 exhibits antibacterial activity along with Glide docking score of -8.580, -9.753 kcal/mol, and -8.813 kcal/mol, respectively. Docking studies explained hydrogen bonding, pi-pi, and hydrophobic interactions with amino acid residues which explain the binding affinity of the most docked ligand with protein. CONCLUSION: In the present study, substituted piperic acid was synthesized and evaluated as antibacterial compared with standard drug ciprofloxacin and results interpret that having nitrogen as heteroatom in the heterocyclic nucleus found to be more potent than the standard drug ciprofloxacin. On comparing, substitution with electron-donating groups generates excellent antibacterial potential against the bacterial strains. It was also proved that having substitution with electron-donating groups on meta and para position with triazoline ring system exhibits greater potential while compounds which have a meta- electron-donating substituent showed lesser activity with thiazole nucleus. In addition, structure-based activities of the prepared analogs were discussed under Structure-Activity Relationship (SAR) section.


Subject(s)
Anti-Bacterial Agents/chemistry , Anti-Bacterial Agents/pharmacology , Fatty Acids, Unsaturated/chemistry , Fatty Acids, Unsaturated/pharmacology , Topoisomerase II Inhibitors/chemistry , Topoisomerase II Inhibitors/pharmacology , Anti-Bacterial Agents/chemical synthesis , Bacteria/drug effects , Bacteria/metabolism , Bacterial Infections/drug therapy , Bacterial Proteins/antagonists & inhibitors , Bacterial Proteins/metabolism , DNA Gyrase/metabolism , Fatty Acids, Unsaturated/chemical synthesis , Humans , Molecular Docking Simulation , Topoisomerase II Inhibitors/chemical synthesis
4.
Nat Prod Res ; 25(20): 1916-22, 2011 Dec.
Article in English | MEDLINE | ID: mdl-21939370

ABSTRACT

Ocimum is a genus of aromatic herbs, undershurbs or shrubs distributed in the tropical and warm temperate regions of the world. Larvicidal activity of essential oils and different extracts of O. sanctum, O. basilicum and O. gratissimum were compared on laboratory reared and field collected larvae of Culex quinquefasciatus. Thin layer chromatographic analysis revealed that all the three species have similar components and results showed the presence of steroids and triterpenoids. The larvicidal activity was determined in terms of LD50 value on late third or early fourth instar larvae for a period of 24 h. A comparison of LD50 value has shown that O. basilicum is more active than the other two species. The LD50 value of O. basilicum and O. sanctum oil were 39.31 and 40.02 on laboratory reared larvae and 129.53 and 139.49 on field collected larvae. Laboratory reared larvae were more sensitive than field collected larvae.


Subject(s)
Culex/drug effects , Ocimum/chemistry , Plant Extracts/toxicity , Plant Oils/toxicity , Animals , Chromatography, Thin Layer , Larva/drug effects , Lethal Dose 50 , Plant Extracts/chemistry , Plant Oils/chemistry , Species Specificity
5.
Steroids ; 75(4-5): 323-9, 2010 Apr.
Article in English | MEDLINE | ID: mdl-20097219

ABSTRACT

The interonium distance plays a major role in neuromuscular blocking activity of bis-quaternary ammonium compounds. In this study we tried to alter the distance between two quaternary nitrogens in some of the steroidal derivatives synthesized and evaluated them for neuromuscular blocking activity using in vivo (in chicks) and in vitro models (rectus abdominus and chick biventer cervis muscle) for their mechanism of action. All the synthesized compounds have shown to possess good depolarizing, competitive neuromuscular blocking activity, particularly the 17-acetoxy derivative and the increase in the distance between two quaternary nitrogens decreased the activity.


Subject(s)
Dehydroepiandrosterone/analogs & derivatives , Dehydroepiandrosterone/pharmacology , Neuromuscular Blocking Agents/chemical synthesis , Neuromuscular Blocking Agents/pharmacology , Animals , Anura , Chickens , Dehydroepiandrosterone/chemical synthesis , Dehydroepiandrosterone/chemistry , Muscle, Skeletal/drug effects , Neuromuscular Blocking Agents/chemistry , Reference Standards , Time Factors
6.
Eur J Med Chem ; 42(9): 1159-68, 2007 Sep.
Article in English | MEDLINE | ID: mdl-17367896

ABSTRACT

HIV-1 integrase (IN) is an essential enzyme for retroviral replication. It is involved in the integration of HIV DNA into host chromosomal DNA. The unique properties of IN makes it an ideal target for drug design. First, there appears to have no functional equivalent in human cells and the reactions catalyzed by IN are unique. Second, IN is absolutely required for viral replication and mutations in a number of key residues block the viral replication. Third, IN has been validated as a legitimate target and the results from the molecules like S-1,360, JKT-303 which are under phase II/III clinical trials suggest synergistic effect with reverse transcriptase (RT) and protease (PR) inhibitors. During the past 10 years a plethora of inhibitors have been identified and some were shown to be selective against IN and block viral replication. The classes under which inhibitors of integrase can be classified are catechol-containing hydroxylated aromatics, diketoacid-containing aromatics, quninolines and others (non-catechol containing). In the present article we review all the recent small molecules reported to inhibit recombinant HIV-1 IN under these heads. It seems likely that the efficient use of HIV IN as target for rational design can give potent anti-HIV agents, which can be used alone or in combination regimens with other classes of anti-HIV drugs.


Subject(s)
Acquired Immunodeficiency Syndrome/drug therapy , HIV Integrase Inhibitors/therapeutic use , Cells, Cultured , HIV Integrase Inhibitors/pharmacology , Humans , Virus Replication/drug effects
7.
Chem Biodivers ; 1(10): 1529-36, 2004 Oct.
Article in English | MEDLINE | ID: mdl-17191796

ABSTRACT

In a systematic effort aimed at identifying new steroidal cytotoxic agents with potent antiproliferative activity against cancer cells, we synthesized certain 16-[4-(NO2, CN, and i-Pr)substituted]benzylidene derivatives of androst-5-ene, 7-25, with pyrrolidino functionality in the 3beta-position of the steroid nucleus, i.e., 13-18 and 25. The selected compounds were examined for their cytotoxicity against a panel of three human cancer cell lines at the National Cancer Institute (NCI), Bethesda, USA. The results presented herein provide experimental evidence that compounds 7, 9, 10, 12, 16, and 19-21 induced apoptosis in human cancer cells.


Subject(s)
Androstenols/chemical synthesis , Antineoplastic Agents/chemical synthesis , Benzylidene Compounds/chemical synthesis , Androstenols/pharmacology , Antineoplastic Agents/pharmacology , Benzylidene Compounds/pharmacology , Cell Line, Tumor , Drug Screening Assays, Antitumor/methods , Humans
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