Unsupervised machine learning, QSAR modelling and web tool development for streamlining the lead identification process of antimalarial flavonoids.

Identification of lead compounds with the traditional laboratory approach is expensive and time-consuming. Nowadays, in silico techniques have emerged as a promising approach for lead identification. In this study, we aim to develop robust and predictive 2D-QSAR models to identify lead flavonoids by predicting the IC50 against Plasmodium falciparum. We applied machine learning algorithms (Principal component analysis followed by K-means clustering) and Pearson correlation analysis to select 9 molecular descriptors (MDs) for model building. We selected and validated the three best QSAR models after execution of multiple linear regression (MLR) 100 times with different combinations of MDs. The developed models have fulfilled the five principles for QSAR models as specified by the Organization for Economic Co-operation and Development. The outcome of the study is a reliable and sustainable in silico method of IC50 (Mean ± SD) prediction that will positively impact the antimalarial drug development process by reducing the money and time required to identify potential antimalarial lead compounds from the class of flavonoids. We also developed a web tool (JazQSAR, https://etflin.com/news/4) to offer an easily accessible platform for the developed QSAR models.

Ru(ii)-Catalyzed annulation of benzamidines and alkynes by C-H/N-H activation: a facile synthesis of 1-aminoisoquinolines.

An inexpensive Ru(ii) complex catalyzes the oxidative annulation reaction of disubstituted alkynes with benzamidines to provide highly valuable 1-aminoisoquinolines in high yields. The reaction also features excellent regioselectivity with some unsymmetrical alkynes.

Pharmacological properties of a protease from ficus hispiad linn.

A sulphydryl plant protease present in the latex of Ficus hispida Linn affects hatematological values in mice. The isolated protease was found to increase clotting time and erythrocyte sedimentation rate while haemoglobin conten, RBC count and WBC count were decreased in a dose dependent manner. Ointment containing 1.0% (w/w) hispidain in washable ointment base showed good wound healing property in mice. The protease also possesses mild anti inflammatory activity.