Results 11 to 20 of about 27,071 (245)

Not Drug-like, but Like Drugs: Cnidaria Natural Products

Marine Drugs, 2021
Phylum Cnidaria has been an excellent source of natural products, with thousands of metabolites identified. Many of these have not been screened in bioassays.
Claire Laguionie-Marchais, A. Louise Allcock, Bill J. Baker, Ellie-Ann Conneely, Sarah G. Dietrick, Fiona Kearns, Kate McKeever, Ryan M. Young, Connor A. Sierra, Sylvia Soldatou, H. Lee Woodcock, Mark P. Johnson   +11 more
doaj   +1 more source

DrugMetric: quantitative drug-likeness scoring based on chemical space distance. [PDF]

Brief Bioinform
Li B, Wang Z, Liu Z, Tao Y, Sha C, He M, Li X.   +6 more
europepmc   +2 more sources

Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach

Frontiers in Cellular and Infection Microbiology, 2023
Tick-borne Babesiosis is a parasitic infection caused by Babesia microti that can infect both animals and humans and may spread by tick, blood transfusions, and organ transplantation. The current therapeutic options for B.
Shopnil Akash, Md. Eram Hosen, Sajjat Mahmood, Sumaiya Jahan Supti, Ajoy Kumer, Shamima Sultana, Sultana Jannat, Imren Bayıl, Hiba-Allah Nafidi, Yousef A. Bin Jardan, Amare Bitew Mekonnen, Mohammed Bourhia   +11 more
doaj   +1 more source

Insilico study of stigmasterol extracted from pluchea indica as antiferility in men [PDF]

, 2023
Docking is a method to predict the strength of the interaction between the receptor and the ligand based on the binding affinity value. The docking carried out in this study is a specific docking with a grid box imitating the bond between AR and ...
Fatmawati, Diani, Nurrohman, Endrik, Nuryady, Moh., Susetyarini, Eko, Zainul, Rahadian   +4 more
core   +1 more source

Natural flavonoids in Delonix regia leaf as an antimycobacterial agent: An in silico study [PDF]

Journal of the Serbian Chemical Society, 2023
Multi-drug resistant (MDR) and extensively-drug resistant (XDR) as results of continuous use of antibiotics encourage the development of new antimycobacterial drugs.
Tjitda Putra Jiwamurwa Pama, Nitbani Febri Odel, Mbunga Dominus, Wahyuningsih Tutik Dwi   +3 more
doaj   +1 more source

Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids [PDF]

, 2020
This is the pre-peer reviewed version of the following article: Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids, which has been published in final form at https://doi.org/10.1002/slct.201903835.
Carda, Miguel, Cardona G, Wilson I, Coa, Juan Carlos, Conesa Milián, Laura, Robledo, Sara M., Upegui Zapata, Yulieth Alexandra, Yepes, Andrés   +6 more
core   +1 more source

The drug likeness analysis of anti-inflammatory clerodane diterpenoids

Chinese Medicine, 2020
Inflammation is an active defense response of the body against external stimuli. Long term low-grade inflammation has been considered as a deteriorated factor for aging, cancer, neurodegeneration and metabolic disorders.
Zheling Feng, Jun Cao, Qingwen Zhang, Ligen Lin   +3 more
doaj   +1 more source

Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I [PDF]

, 2011
Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction.
Dharmendra K. Yadav, Feroz Khan, Santosh K. Srivastava   +2 more
core   +2 more sources

Visual and computational analysis of structure-activity relationships in high-throughput screening data [PDF]

, 2001
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent
Agrafiotis, Agrafiotis, Ahlberg, Ajay, Ajay, Bayada, Bemis, Bernard, Bonabeau, Brown, Calvert, Card, Chen, Chen, Cho, Christianini, Clark, Clark, Cox, Duda, Edwards, Engels, Frimurer, Gao, Garrido, Ghose, Gillet, Gillet, Hand, Hann, Haupts, Hayward, Hertzberg, Izrailev, Jiang, Jones-Hertzog, Kirew, Kobayashi, Kohonen, Ladd, Lee, Lepre, Martin, Mason, Mello, Meyer, Miller, Mitchell, Oprea, Peter Gedeck, Peter Willett, Poroikov, Rhodes, Roberts, Roberts, Ros, Rusinko, Sadowski, Sadowski, Scherf, Sheridan, Shi, Stanton, Su, Teague, Thompson, Tropsha, Tufte, Tufte, Wagener, Walters, Wang, Wedin, Xie, Xu, Zupan   +75 more
core   +1 more source

Drug repositioning for enzyme modulator based on human metabolite-likeness

BMC Bioinformatics, 2017
Background Recently, the metabolite-likeness of the drug space has emerged and has opened a new possibility for exploring human metabolite-like candidates in drug discovery.
Yoon Hyeok Lee, Hojae Choi, Seongyong Park, Boah Lee, Gwan-Su Yi   +4 more
doaj   +1 more source